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#$Date: 2024-11-08 17:16:46 +0200 (Fri, 08 Nov 2024) $
#$Revision: 295834 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/59/7715992.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7715992
loop_
_publ_author_name
'Lukina, Daria A.'
'Skatova, Alexandra A.'
'Rumyantcev, Roman V.'
'Demeshko, Serhiy V.'
'Meyer, Franc'
'Fedushkin, Igor L.'
_publ_section_title
;
 Gradual solid-state redox-isomerism in the lanthanide series.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8850
_journal_page_last               8856
_journal_paper_doi               10.1039/d4dt00484a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C85 H76 N3 O2 S2 Yb'
_chemical_formula_weight         1408.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-06-30 deposited with the CCDC.	2024-04-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.2838(14)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   13.5724(6)
_cell_length_b                   25.3618(11)
_cell_length_c                   59.899(3)
_cell_measurement_reflns_used    9693
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      29.92
_cell_measurement_theta_min      2.38
_cell_volume                     20613.3(16)
_computing_cell_refinement       SAINT
_computing_data_collection       APEX3
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXL-2018/3
_computing_structure_solution    SHELXT-2014/5
_diffrn_ambient_temperature      190(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Quest (CMOS)'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       83
_diffrn_reflns_limit_l_min       -83
_diffrn_reflns_number            341308
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.575
_diffrn_reflns_theta_min         1.880
_diffrn_source                   'microfocus tube'
_exptl_absorpt_coefficient_mu    1.474
_exptl_absorpt_correction_T_max  0.7355
_exptl_absorpt_correction_T_min  0.6230
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_description       prism
_exptl_crystal_F_000             8700
_exptl_crystal_preparation       'redox active compound'
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.260
_refine_diff_density_max         1.825
_refine_diff_density_min         -2.023
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2559
_refine_ls_number_reflns         57738
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0493
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0528P)²+50.9340P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1278
_reflns_Friedel_coverage         0.000
_reflns_number_gt                47401
_reflns_number_total             57738
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00484a2.cif
_cod_data_source_block           ybarbiandmts_190_3cryst
_cod_depositor_comments
'Adding full bibliography for 7715990--7715993.cif.'
_cod_original_cell_volume        20613.2(15)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7715992
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.658
_shelx_estimated_absorpt_t_max   0.701
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1A Yb 0.29712(2) 0.36341(2) 0.39382(2) 0.02086(4) Uani 1 1 d . . . . .
S1A S 0.30098(7) 0.47382(4) 0.39585(2) 0.0320(2) Uani 1 1 d . . . . .
S2A S 0.21593(9) 0.41932(4) 0.35597(2) 0.0412(3) Uani 1 1 d . . . . .
O1A O 0.3591(2) 0.30613(12) 0.36494(5) 0.0410(7) Uani 1 1 d . . . . .
O2A O 0.1765(2) 0.29333(11) 0.38293(5) 0.0357(6) Uani 1 1 d . . . . .
N2A N 0.24344(19) 0.34556(11) 0.43107(4) 0.0183(5) Uani 1 1 d . . . . .
N1A N 0.44323(19) 0.34870(10) 0.41694(5) 0.0177(5) Uani 1 1 d . . . . .
N3A N 0.1938(3) 0.52144(14) 0.36458(6) 0.0399(8) Uani 1 1 d . . . . .
C1A C 0.4204(2) 0.34834(12) 0.43865(5) 0.0172(6) Uani 1 1 d . . . . .
C2A C 0.3195(2) 0.34658(13) 0.44579(5) 0.0185(6) Uani 1 1 d . . . . .
C3A C 0.3201(2) 0.34597(14) 0.47048(6) 0.0227(7) Uani 1 1 d . . . . .
C4A C 0.4208(2) 0.34729(14) 0.47737(5) 0.0220(7) Uani 1 1 d . . . . .
C5A C 0.4841(2) 0.34947(13) 0.45886(5) 0.0194(6) Uani 1 1 d . . . . .
C6A C 0.5843(2) 0.35286(14) 0.46338(6) 0.0239(7) Uani 1 1 d . . . . .
H6AA H 0.629807 0.354600 0.451584 0.029 Uiso 1 1 calc R U . . .
C7A C 0.6177(3) 0.35368(15) 0.48603(6) 0.0289(8) Uani 1 1 d . . . . .
H7AA H 0.686546 0.356237 0.489044 0.035 Uiso 1 1 calc R U . . .
C8A C 0.5560(3) 0.35100(16) 0.50369(6) 0.0296(8) Uani 1 1 d . . . . .
H8AA H 0.581928 0.351582 0.518556 0.036 Uiso 1 1 calc R U . . .
C9A C 0.4525(3) 0.34731(16) 0.49962(6) 0.0279(8) Uani 1 1 d . . . . .
C10A C 0.3785(3) 0.34541(19) 0.51594(6) 0.0387(10) Uani 1 1 d . . . . .
H10A H 0.396256 0.344814 0.531371 0.046 Uiso 1 1 calc R U . . .
C11A C 0.2809(3) 0.3444(2) 0.50931(6) 0.0398(10) Uani 1 1 d . . . . .
H11A H 0.232141 0.343239 0.520438 0.048 Uiso 1 1 calc R U . . .
C12A C 0.2502(3) 0.34512(18) 0.48666(6) 0.0338(9) Uani 1 1 d . . . . .
H12A H 0.182026 0.345000 0.482665 0.041 Uiso 1 1 calc R U . . .
C13A C 0.5458(2) 0.34668(12) 0.41183(5) 0.0161(6) Uani 1 1 d . . . . .
C14A C 0.5986(2) 0.39346(12) 0.40723(5) 0.0187(6) Uani 1 1 d . . . . .
C15A C 0.6988(2) 0.39005(13) 0.40272(6) 0.0218(7) Uani 1 1 d . . . . .
H15A H 0.734024 0.421652 0.399949 0.026 Uiso 1 1 calc R U . . .
C16A C 0.7489(2) 0.34273(14) 0.40210(6) 0.0223(7) Uani 1 1 d . . . . .
C17A C 0.6958(2) 0.29718(13) 0.40636(6) 0.0226(7) Uani 1 1 d . . . . .
H17A H 0.728995 0.264234 0.406034 0.027 Uiso 1 1 calc R U . . .
C18A C 0.5955(2) 0.29779(12) 0.41111(5) 0.0181(6) Uani 1 1 d . . . . .
C19A C 0.5489(2) 0.44708(13) 0.40833(6) 0.0220(7) Uani 1 1 d . . . . .
H19A H 0.476383 0.440330 0.407088 0.026 Uiso 1 1 calc R U . . .
C20A C 0.5673(3) 0.47240(14) 0.43111(6) 0.0283(8) Uani 1 1 d . . . . .
C21A C 0.4927(3) 0.47613(16) 0.44651(7) 0.0354(9) Uani 1 1 d . . . . .
H21A H 0.429062 0.462724 0.442832 0.043 Uiso 1 1 calc R U . . .
C22A C 0.5103(4) 0.49934(18) 0.46733(7) 0.0471(12) Uani 1 1 d . . . . .
H22A H 0.458881 0.500847 0.477826 0.057 Uiso 1 1 calc R U . . .
C23A C 0.6008(4) 0.5199(2) 0.47276(8) 0.0563(14) Uani 1 1 d . . . . .
H23A H 0.612264 0.536255 0.486856 0.068 Uiso 1 1 calc R U . . .
C24A C 0.6745(4) 0.5168(2) 0.45765(9) 0.0632(16) Uani 1 1 d . . . . .
H24A H 0.737312 0.531371 0.461226 0.076 Uiso 1 1 calc R U . . .
C25A C 0.6586(3) 0.4925(2) 0.43720(8) 0.0484(12) Uani 1 1 d . . . . .
H25A H 0.711482 0.489537 0.427160 0.058 Uiso 1 1 calc R U . . .
C26A C 0.5735(3) 0.48355(13) 0.38910(6) 0.0248(7) Uani 1 1 d . . . . .
C27A C 0.5724(4) 0.53767(16) 0.39176(8) 0.0460(11) Uani 1 1 d . . . . .
H27A H 0.557377 0.552434 0.405861 0.055 Uiso 1 1 calc R U . . .
C28A C 0.5933(5) 0.57084(19) 0.37381(10) 0.0641(16) Uani 1 1 d . . . . .
H28A H 0.592066 0.607984 0.375831 0.077 Uiso 1 1 calc R U . . .
C29A C 0.6153(5) 0.5505(2) 0.35345(9) 0.0618(15) Uani 1 1 d . . . . .
H29A H 0.632559 0.573230 0.341564 0.074 Uiso 1 1 calc R U . . .
C30A C 0.6124(5) 0.4975(2) 0.35029(8) 0.0609(15) Uani 1 1 d . . . . .
H30A H 0.624125 0.483120 0.335939 0.073 Uiso 1 1 calc R U . . .
C31A C 0.5923(4) 0.46434(17) 0.36801(7) 0.0438(11) Uani 1 1 d . . . . .
H31A H 0.591482 0.427313 0.365602 0.053 Uiso 1 1 calc R U . . .
C32A C 0.8563(2) 0.33943(16) 0.39665(7) 0.0301(8) Uani 1 1 d . . . . .
H32A H 0.879483 0.303149 0.398822 0.045 Uiso 1 1 calc R U . . .
H32B H 0.894204 0.363117 0.406512 0.045 Uiso 1 1 calc R U . . .
H32C H 0.865309 0.349861 0.381077 0.045 Uiso 1 1 calc R U . . .
C33A C 0.5439(2) 0.24563(13) 0.41551(6) 0.0213(6) Uani 1 1 d . . . . .
H33A H 0.480865 0.254168 0.423057 0.026 Uiso 1 1 calc R U . . .
C34A C 0.5168(3) 0.21446(14) 0.39458(6) 0.0267(7) Uani 1 1 d . . . . .
C35A C 0.5559(3) 0.22390(16) 0.37390(7) 0.0334(8) Uani 1 1 d . . . . .
H35A H 0.599965 0.252605 0.372056 0.040 Uiso 1 1 calc R U . . .
C36A C 0.5318(4) 0.1920(2) 0.35577(8) 0.0467(11) Uani 1 1 d . . . . .
H36A H 0.558878 0.199414 0.341618 0.056 Uiso 1 1 calc R U . . .
C37A C 0.4691(4) 0.14986(19) 0.35808(10) 0.0573(15) Uani 1 1 d . . . . .
H37A H 0.454013 0.127658 0.345698 0.069 Uiso 1 1 calc R U . . .
C38A C 0.4286(4) 0.14021(18) 0.37839(10) 0.0586(15) Uani 1 1 d . . . . .
H38A H 0.384164 0.111612 0.380027 0.070 Uiso 1 1 calc R U . . .
C39A C 0.4522(3) 0.17204(16) 0.39667(8) 0.0409(10) Uani 1 1 d . . . . .
H39A H 0.423989 0.164799 0.410717 0.049 Uiso 1 1 calc R U . . .
C40A C 0.6050(3) 0.21148(13) 0.43176(6) 0.0255(7) Uani 1 1 d . . . . .
C41A C 0.6763(3) 0.17661(15) 0.42463(7) 0.0318(8) Uani 1 1 d . . . . .
H41A H 0.686862 0.172803 0.409088 0.038 Uiso 1 1 calc R U . . .
C42A C 0.7326(3) 0.14702(16) 0.43974(8) 0.0411(10) Uani 1 1 d . . . . .
H42A H 0.782742 0.124339 0.434488 0.049 Uiso 1 1 calc R U . . .
C43A C 0.7159(4) 0.15050(18) 0.46226(9) 0.0476(12) Uani 1 1 d . . . . .
H43A H 0.753080 0.129660 0.472590 0.057 Uiso 1 1 calc R U . . .
C44A C 0.6446(4) 0.18458(19) 0.46967(8) 0.0446(11) Uani 1 1 d . . . . .
H44A H 0.632341 0.187060 0.485186 0.053 Uiso 1 1 calc R U . . .
C45A C 0.5904(3) 0.21542(16) 0.45458(7) 0.0334(8) Uani 1 1 d . . . . .
H45A H 0.542843 0.239472 0.459966 0.040 Uiso 1 1 calc R U . . .
C46A C 0.1471(2) 0.33778(13) 0.43957(5) 0.0173(6) Uani 1 1 d . . . . .
C47A C 0.1135(2) 0.28680(13) 0.44462(5) 0.0194(6) Uani 1 1 d . . . . .
C48A C 0.0182(2) 0.28023(14) 0.45254(6) 0.0233(7) Uani 1 1 d . . . . .
H48A H -0.003044 0.245833 0.456466 0.028 Uiso 1 1 calc R U . . .
C49A C -0.0462(2) 0.32188(14) 0.45485(6) 0.0223(7) Uani 1 1 d . . . . .
C50A C -0.0129(2) 0.37195(14) 0.44935(6) 0.0244(7) Uani 1 1 d . . . . .
H50A H -0.056370 0.401078 0.450696 0.029 Uiso 1 1 calc R U . . .
C51A C 0.0823(2) 0.38078(13) 0.44193(6) 0.0204(6) Uani 1 1 d . . . . .
C52A C 0.1778(3) 0.23868(13) 0.44070(6) 0.0231(7) Uani 1 1 d . . . . .
H52A H 0.232656 0.250120 0.430925 0.028 Uiso 1 1 calc R U . . .
C53A C 0.1209(3) 0.19500(14) 0.42812(6) 0.0297(8) Uani 1 1 d . . . . .
C54A C 0.0443(4) 0.20669(17) 0.41332(7) 0.0427(10) Uani 1 1 d . . . . .
H54A H 0.026015 0.242495 0.411099 0.051 Uiso 1 1 calc R U . . .
C55A C -0.0063(4) 0.1678(2) 0.40163(9) 0.0529(13) Uani 1 1 d . . . . .
H55A H -0.058285 0.177232 0.391516 0.064 Uiso 1 1 calc R U . . .
C56A C 0.0178(4) 0.11585(19) 0.40453(8) 0.0540(13) Uani 1 1 d . . . . .
H56A H -0.017691 0.089059 0.396724 0.065 Uiso 1 1 calc R U . . .
C57A C 0.0925(5) 0.10339(19) 0.41861(11) 0.075(2) Uani 1 1 d . . . . .
H57A H 0.110951 0.067507 0.420519 0.090 Uiso 1 1 calc R U . . .
C58A C 0.1437(4) 0.14263(19) 0.43050(11) 0.0640(17) Uani 1 1 d . . . . .
H58A H 0.195693 0.132692 0.440503 0.077 Uiso 1 1 calc R U . . .
C59A C 0.2253(3) 0.21767(13) 0.46248(6) 0.0261(7) Uani 1 1 d . . . . .
C60A C 0.1743(4) 0.2078(2) 0.48132(9) 0.0638(17) Uani 1 1 d . . . . .
H60A H 0.105401 0.214481 0.481270 0.077 Uiso 1 1 calc R U . . .
C61A C 0.2195(5) 0.1881(3) 0.50064(9) 0.0699(18) Uani 1 1 d . . . . .
H61A H 0.181522 0.182117 0.513525 0.084 Uiso 1 1 calc R U . . .
C62A C 0.3166(4) 0.1775(2) 0.50126(8) 0.0551(13) Uani 1 1 d . . . . .
H62A H 0.347528 0.164340 0.514510 0.066 Uiso 1 1 calc R U . . .
C63A C 0.3700(4) 0.1859(3) 0.48249(11) 0.078(2) Uani 1 1 d . . . . .
H63A H 0.438390 0.177888 0.482513 0.094 Uiso 1 1 calc R U . . .
C64A C 0.3243(3) 0.2062(2) 0.46344(8) 0.0569(15) Uani 1 1 d . . . . .
H64A H 0.362619 0.212444 0.450631 0.068 Uiso 1 1 calc R U . . .
C65A C -0.1503(3) 0.31384(17) 0.46241(7) 0.0347(9) Uani 1 1 d . . . . .
H65A H -0.194023 0.339072 0.454756 0.052 Uiso 1 1 calc R U . . .
H65B H -0.152916 0.319379 0.478577 0.052 Uiso 1 1 calc R U . . .
H65C H -0.171503 0.277838 0.458818 0.052 Uiso 1 1 calc R U . . .
C66A C 0.1151(2) 0.43654(13) 0.43675(6) 0.0243(7) Uani 1 1 d . . . . .
H66A H 0.174655 0.433196 0.427311 0.029 Uiso 1 1 calc R U . . .
C67A C 0.0371(3) 0.46472(14) 0.42245(7) 0.0284(8) Uani 1 1 d . . . . .
C68A C 0.0298(3) 0.45091(17) 0.39993(7) 0.0396(10) Uani 1 1 d . . . . .
H68A H 0.074607 0.425884 0.394133 0.048 Uiso 1 1 calc R U . . .
C69A C -0.0412(4) 0.4729(2) 0.38585(9) 0.0566(14) Uani 1 1 d . . . . .
H69A H -0.045198 0.462913 0.370573 0.068 Uiso 1 1 calc R U . . .
C70A C -0.1064(4) 0.5094(2) 0.39418(11) 0.0636(17) Uani 1 1 d . . . . .
H70A H -0.156078 0.524137 0.384665 0.076 Uiso 1 1 calc R U . . .
C71A C -0.0995(4) 0.52435(19) 0.41600(11) 0.0585(15) Uani 1 1 d . . . . .
H71A H -0.143561 0.550054 0.421556 0.070 Uiso 1 1 calc R U . . .
C72A C -0.0278(3) 0.50204(16) 0.43033(9) 0.0411(10) Uani 1 1 d . . . . .
H72A H -0.023722 0.512623 0.445540 0.049 Uiso 1 1 calc R U . . .
C73A C 0.1474(3) 0.46758(14) 0.45739(7) 0.0270(7) Uani 1 1 d . . . . .
C74A C 0.1018(3) 0.46256(18) 0.47764(8) 0.0420(10) Uani 1 1 d . . . . .
H74A H 0.049125 0.438247 0.479133 0.050 Uiso 1 1 calc R U . . .
C75A C 0.1325(4) 0.49293(19) 0.49594(8) 0.0463(11) Uani 1 1 d . . . . .
H75A H 0.099914 0.489281 0.509733 0.056 Uiso 1 1 calc R U . . .
C76A C 0.2086(3) 0.52782(18) 0.49431(8) 0.0423(10) Uani 1 1 d . . . . .
H76A H 0.229867 0.547911 0.506913 0.051 Uiso 1 1 calc R U . . .
C77A C 0.2540(3) 0.53344(17) 0.47424(8) 0.0433(11) Uani 1 1 d . . . . .
H77A H 0.306451 0.557955 0.472859 0.052 Uiso 1 1 calc R U . . .
C78A C 0.2238(3) 0.50352(15) 0.45590(7) 0.0324(8) Uani 1 1 d . . . . .
H78A H 0.256141 0.507780 0.442108 0.039 Uiso 1 1 calc R U . . .
C79A C 0.2331(3) 0.47601(15) 0.37131(6) 0.0293(8) Uani 1 1 d . . . . .
C80A C 0.1985(5) 0.56875(18) 0.37852(10) 0.0612(16) Uani 1 1 d . . . . .
H80A H 0.264267 0.571649 0.385505 0.092 Uiso 1 1 calc R U . . .
H80B H 0.149017 0.566393 0.390139 0.092 Uiso 1 1 calc R U . . .
H80C H 0.185422 0.599926 0.369247 0.092 Uiso 1 1 calc R U . . .
C81A C 0.1368(4) 0.5268(2) 0.34379(9) 0.0628(16) Uani 1 1 d . . . . .
H81A H 0.150502 0.496849 0.334016 0.094 Uiso 1 1 calc R U . . .
H81B H 0.155158 0.559666 0.336336 0.094 Uiso 1 1 calc R U . . .
H81C H 0.066350 0.527583 0.347045 0.094 Uiso 1 1 calc R U . . .
C82A C 0.4091(12) 0.3229(5) 0.3450(3) 0.0424(19) Uani 0.51(2) 1 d . U P A 1
H82A H 0.455163 0.295317 0.340472 0.064 Uiso 0.51(2) 1 calc R U P A 1
H82B H 0.445540 0.355500 0.348150 0.064 Uiso 0.51(2) 1 calc R U P A 1
H82C H 0.360474 0.329087 0.332974 0.064 Uiso 0.51(2) 1 calc R U P A 1
C82" C 0.4369(12) 0.3289(5) 0.3517(3) 0.0424(19) Uani 0.49(2) 1 d . U P A 2
H82D H 0.472986 0.300669 0.344235 0.064 Uiso 0.49(2) 1 calc R U P A 2
H82E H 0.482343 0.348846 0.361406 0.064 Uiso 0.49(2) 1 calc R U P A 2
H82F H 0.407781 0.352588 0.340388 0.064 Uiso 0.49(2) 1 calc R U P A 2
C83A C 0.2973(4) 0.2646(2) 0.35713(8) 0.0527(13) Uani 1 1 d . . . . .
H83A H 0.337745 0.234074 0.352582 0.063 Uiso 1 1 calc R U . . .
H83B H 0.257531 0.276451 0.344014 0.063 Uiso 1 1 calc R U . . .
C84A C 0.2318(4) 0.24907(19) 0.37543(10) 0.0520(12) Uani 1 1 d . . . . .
H84A H 0.186014 0.221137 0.370106 0.062 Uiso 1 1 calc R U . . .
H84B H 0.271779 0.234634 0.388028 0.062 Uiso 1 1 calc R U . . .
C85A C 0.0875(3) 0.3013(2) 0.37055(10) 0.0585(14) Uani 1 1 d . . . . .
H85A H 0.048672 0.268710 0.370502 0.088 Uiso 1 1 calc R U . . .
H85B H 0.102651 0.311002 0.355167 0.088 Uiso 1 1 calc R U . . .
H85C H 0.049658 0.329659 0.377421 0.088 Uiso 1 1 calc R U . . .
Yb1B Yb 0.71470(2) 0.64209(2) 0.27015(2) 0.01888(4) Uani 1 1 d . . . . .
S1B S 0.81147(11) 0.59261(5) 0.30582(2) 0.0502(3) Uani 1 1 d . . . . .
S2B S 0.69475(8) 0.53610(4) 0.27184(2) 0.0417(3) Uani 1 1 d . . . . .
O1B O 0.8244(2) 0.71040(12) 0.28298(5) 0.0356(6) Uani 1 1 d D . . . .
O2B O 0.6427(2) 0.69546(11) 0.29797(4) 0.0339(6) Uani 1 1 d D . . . .
N1B N 0.77836(19) 0.65144(11) 0.23652(4) 0.0171(5) Uani 1 1 d . . . . .
N2B N 0.57844(19) 0.65855(11) 0.24945(4) 0.0181(5) Uani 1 1 d . . . . .
N3B N 0.8201(3) 0.48896(14) 0.29953(7) 0.0434(9) Uani 1 1 d . . . . .
C1B C 0.7008(2) 0.64930(12) 0.22071(5) 0.0167(6) Uani 1 1 d . . . . .
C2B C 0.6024(2) 0.65396(12) 0.22713(5) 0.0166(6) Uani 1 1 d . . . . .
C3B C 0.5394(2) 0.65259(13) 0.20672(5) 0.0193(6) Uani 1 1 d . . . . .
C4B C 0.6042(2) 0.64504(13) 0.18861(5) 0.0199(6) Uani 1 1 d . . . . .
C5B C 0.7040(2) 0.64179(13) 0.19638(5) 0.0196(6) Uani 1 1 d . . . . .
C6B C 0.7755(2) 0.63409(14) 0.18089(6) 0.0248(7) Uani 1 1 d . . . . .
H6BA H 0.842909 0.631475 0.185380 0.030 Uiso 1 1 calc R U . . .
C7B C 0.7467(3) 0.63009(16) 0.15798(6) 0.0307(8) Uani 1 1 d . . . . .
H7BA H 0.796228 0.624427 0.147285 0.037 Uiso 1 1 calc R U . . .
C8B C 0.6507(3) 0.63405(16) 0.15066(6) 0.0309(8) Uani 1 1 d . . . . .
H8BA H 0.634758 0.631413 0.135175 0.037 Uiso 1 1 calc R U . . .
C9B C 0.5746(3) 0.64215(15) 0.16641(6) 0.0252(7) Uani 1 1 d . . . . .
C10B C 0.4716(3) 0.64694(17) 0.16162(6) 0.0324(8) Uani 1 1 d . . . . .
H10B H 0.447038 0.644792 0.146669 0.039 Uiso 1 1 calc R U . . .
C11B C 0.4088(3) 0.65462(17) 0.17874(6) 0.0317(8) Uani 1 1 d . . . . .
H11B H 0.340459 0.657850 0.175281 0.038 Uiso 1 1 calc R U . . .
C12B C 0.4400(2) 0.65809(15) 0.20151(6) 0.0255(7) Uani 1 1 d . . . . .
H12B H 0.393657 0.664041 0.212897 0.031 Uiso 1 1 calc R U . . .
C13B C 0.8732(2) 0.66002(13) 0.22735(5) 0.0176(6) Uani 1 1 d . . . . .
C14B C 0.9413(2) 0.61812(13) 0.22608(6) 0.0204(6) Uani 1 1 d . . . . .
C15B C 1.0346(2) 0.62728(14) 0.21753(6) 0.0234(7) Uani 1 1 d . . . . .
H15B H 1.081314 0.599366 0.217518 0.028 Uiso 1 1 calc R U . . .
C16B C 1.0611(2) 0.67602(15) 0.20905(6) 0.0244(7) Uani 1 1 d . . . . .
C17B C 0.9926(2) 0.71660(14) 0.20977(6) 0.0232(7) Uani 1 1 d . . . . .
H17B H 1.008885 0.749819 0.203521 0.028 Uiso 1 1 calc R U . . .
C18B C 0.9006(2) 0.71022(13) 0.21937(5) 0.0183(6) Uani 1 1 d . . . . .
C19B C 0.9133(2) 0.56183(13) 0.23248(6) 0.0231(7) Uani 1 1 d . . . . .
H19B H 0.856015 0.564945 0.242614 0.028 Uiso 1 1 calc R U . . .
C20B C 0.8771(3) 0.52986(14) 0.21238(6) 0.0267(7) Uani 1 1 d . . . . .
C79B C 0.7797(3) 0.53415(15) 0.29341(6) 0.0277(7) Uani 1 1 d . . . . .
C21B C 0.7913(3) 0.50045(16) 0.21398(7) 0.0350(9) Uani 1 1 d . . . . .
H21B H 0.756638 0.500203 0.227579 0.042 Uiso 1 1 calc R U . . .
C22B C 0.7558(4) 0.47132(18) 0.19584(8) 0.0463(12) Uani 1 1 d . . . . .
H22B H 0.696426 0.451802 0.197155 0.056 Uiso 1 1 calc R U . . .
C23B C 0.8046(4) 0.47034(17) 0.17623(8) 0.0456(11) Uani 1 1 d . . . . .
H23B H 0.780629 0.449590 0.164078 0.055 Uiso 1 1 calc R U . . .
C24B C 0.8890(4) 0.49968(18) 0.17423(8) 0.0448(11) Uani 1 1 d . . . . .
H24B H 0.922764 0.499831 0.160506 0.054 Uiso 1 1 calc R U . . .
C25B C 0.9252(3) 0.52914(17) 0.19215(8) 0.0409(10) Uani 1 1 d . . . . .
H25B H 0.983769 0.549137 0.190559 0.049 Uiso 1 1 calc R U . . .
C26B C 0.9958(3) 0.53529(14) 0.24616(7) 0.0278(8) Uani 1 1 d . . . . .
C27B C 1.0527(3) 0.49447(17) 0.23817(8) 0.0405(10) Uani 1 1 d . . . . .
H27B H 1.039726 0.480471 0.223689 0.049 Uiso 1 1 calc R U . . .
C28B C 1.1294(4) 0.4739(2) 0.25153(10) 0.0533(13) Uani 1 1 d . . . . .
H28B H 1.168178 0.445859 0.245959 0.064 Uiso 1 1 calc R U . . .
C29B C 1.1495(4) 0.4933(2) 0.27242(9) 0.0520(13) Uani 1 1 d . . . . .
H29B H 1.201703 0.479046 0.281373 0.062 Uiso 1 1 calc R U . . .
C30B C 1.0935(5) 0.5333(2) 0.28004(9) 0.0603(15) Uani 1 1 d . . . . .
H30B H 1.106985 0.547280 0.294500 0.072 Uiso 1 1 calc R U . . .
C31B C 1.0172(4) 0.55416(19) 0.26724(7) 0.0485(12) Uani 1 1 d . . . . .
H31B H 0.978745 0.582022 0.273093 0.058 Uiso 1 1 calc R U . . .
C32B C 1.1632(3) 0.68465(18) 0.20008(7) 0.0376(10) Uani 1 1 d . . . . .
H32D H 1.205206 0.654530 0.204071 0.056 Uiso 1 1 calc R U . . .
H32E H 1.191424 0.716905 0.206559 0.056 Uiso 1 1 calc R U . . .
H32F H 1.158963 0.688108 0.183787 0.056 Uiso 1 1 calc R U . . .
C33B C 0.8320(2) 0.75718(13) 0.22098(5) 0.0212(6) Uani 1 1 d . . . . .
H33B H 0.765386 0.743131 0.224589 0.025 Uiso 1 1 calc R U . . .
C34B C 0.8613(3) 0.79612(14) 0.23957(6) 0.0246(7) Uani 1 1 d . . . . .
C35B C 0.9570(3) 0.80324(17) 0.24727(7) 0.0365(9) Uani 1 1 d . . . . .
H35B H 1.007287 0.780113 0.242453 0.044 Uiso 1 1 calc R U . . .
C36B C 0.9806(4) 0.84414(19) 0.26209(8) 0.0474(12) Uani 1 1 d . . . . .
H36B H 1.046870 0.848594 0.267199 0.057 Uiso 1 1 calc R U . . .
C37B C 0.9096(4) 0.87769(18) 0.26929(8) 0.0526(13) Uani 1 1 d . . . . .
H37B H 0.926358 0.906048 0.279014 0.063 Uiso 1 1 calc R U . . .
C38B C 0.8131(5) 0.8701(2) 0.26232(9) 0.0583(14) Uani 1 1 d . . . . .
H38B H 0.762804 0.892443 0.267712 0.070 Uiso 1 1 calc R U . . .
C39B C 0.7892(4) 0.82969(18) 0.24739(7) 0.0426(10) Uani 1 1 d . . . . .
H39B H 0.722659 0.825083 0.242516 0.051 Uiso 1 1 calc R U . . .
C40B C 0.8210(3) 0.78735(14) 0.19892(6) 0.0241(7) Uani 1 1 d . . . . .
C41B C 0.8741(3) 0.83263(16) 0.19450(7) 0.0317(8) Uani 1 1 d . . . . .
H41B H 0.919382 0.845759 0.205476 0.038 Uiso 1 1 calc R U . . .
C42B C 0.8625(3) 0.85927(18) 0.17434(7) 0.0429(11) Uani 1 1 d . . . . .
H42B H 0.899795 0.890251 0.171685 0.052 Uiso 1 1 calc R U . . .
C43B C 0.7974(4) 0.84106(19) 0.15823(7) 0.0459(11) Uani 1 1 d . . . . .
H43B H 0.788916 0.859469 0.144504 0.055 Uiso 1 1 calc R U . . .
C44B C 0.7448(4) 0.79585(19) 0.16221(8) 0.0465(11) Uani 1 1 d . . . . .
H44B H 0.700686 0.782524 0.151032 0.056 Uiso 1 1 calc R U . . .
C45B C 0.7555(3) 0.76949(16) 0.18245(7) 0.0362(9) Uani 1 1 d . . . . .
H45B H 0.717353 0.738777 0.185069 0.043 Uiso 1 1 calc R U . . .
C46B C 0.4756(2) 0.66370(13) 0.25366(5) 0.0169(6) Uani 1 1 d . . . . .
C47B C 0.4324(2) 0.71407(13) 0.25551(6) 0.0217(6) Uani 1 1 d . . . . .
C48B C 0.3317(2) 0.71817(14) 0.25900(6) 0.0253(7) Uani 1 1 d . . . . .
H48B H 0.303201 0.752294 0.259863 0.030 Uiso 1 1 calc R U . . .
C49B C 0.2715(2) 0.67459(15) 0.26127(6) 0.0246(7) Uani 1 1 d . . . . .
C50B C 0.3148(2) 0.62533(14) 0.25978(6) 0.0230(7) Uani 1 1 d . . . . .
H50B H 0.274678 0.594922 0.261392 0.028 Uiso 1 1 calc R U . . .
C51B C 0.4150(2) 0.61865(13) 0.25598(5) 0.0190(6) Uani 1 1 d . . . . .
C52B C 0.4938(2) 0.76403(13) 0.25378(6) 0.0220(7) Uani 1 1 d . . . . .
H52B H 0.563687 0.752386 0.252143 0.026 Uiso 1 1 calc R U . . .
C53B C 0.4915(3) 0.79804(14) 0.27506(6) 0.0250(7) Uani 1 1 d . . . . .
C54B C 0.4525(3) 0.78066(16) 0.29495(6) 0.0288(8) Uani 1 1 d . . . . .
H54B H 0.422007 0.746984 0.295461 0.035 Uiso 1 1 calc R U . . .
C55B C 0.4570(3) 0.81129(17) 0.31411(7) 0.0357(9) Uani 1 1 d . . . . .
H55B H 0.429042 0.798627 0.327475 0.043 Uiso 1 1 calc R U . . .
C56B C 0.5019(3) 0.86000(17) 0.31387(8) 0.0415(10) Uani 1 1 d . . . . .
H56B H 0.505948 0.880853 0.327032 0.050 Uiso 1 1 calc R U . . .
C57B C 0.5409(4) 0.87801(17) 0.29423(8) 0.0448(11) Uani 1 1 d . . . . .
H57B H 0.571895 0.911565 0.293914 0.054 Uiso 1 1 calc R U . . .
C58B C 0.5354(3) 0.84782(16) 0.27492(7) 0.0371(9) Uani 1 1 d . . . . .
H58B H 0.561718 0.861150 0.261480 0.045 Uiso 1 1 calc R U . . .
C59B C 0.4668(3) 0.79517(14) 0.23274(6) 0.0282(8) Uani 1 1 d . . . . .
C60B C 0.3853(4) 0.82872(17) 0.23162(8) 0.0441(11) Uani 1 1 d . . . . .
H60B H 0.345823 0.833290 0.244369 0.053 Uiso 1 1 calc R U . . .
C61B C 0.3616(4) 0.85546(19) 0.21199(9) 0.0575(14) Uani 1 1 d . . . . .
H61B H 0.305441 0.877774 0.211290 0.069 Uiso 1 1 calc R U . . .
C62B C 0.4200(5) 0.8497(2) 0.19337(8) 0.0586(15) Uani 1 1 d . . . . .
H62B H 0.403808 0.868022 0.179966 0.070 Uiso 1 1 calc R U . . .
C63B C 0.5011(4) 0.8173(2) 0.19441(8) 0.0527(13) Uani 1 1 d . . . . .
H63B H 0.541369 0.813646 0.181739 0.063 Uiso 1 1 calc R U . . .
C64B C 0.5245(3) 0.78977(17) 0.21398(7) 0.0378(9) Uani 1 1 d . . . . .
H64B H 0.580303 0.767164 0.214501 0.045 Uiso 1 1 calc R U . . .
C65B C 0.1631(3) 0.68097(18) 0.26588(7) 0.0355(9) Uani 1 1 d . . . . .
H65D H 0.143098 0.717423 0.262794 0.053 Uiso 1 1 calc R U . . .
H65E H 0.151246 0.672638 0.281566 0.053 Uiso 1 1 calc R U . . .
H65F H 0.124694 0.656982 0.256257 0.053 Uiso 1 1 calc R U . . .
C66B C 0.4569(2) 0.56341(13) 0.25348(5) 0.0208(6) Uani 1 1 d . . . . .
H66B H 0.530180 0.567437 0.254549 0.025 Uiso 1 1 calc R U . . .
C67B C 0.4298(2) 0.52522(14) 0.27212(6) 0.0237(7) Uani 1 1 d . . . . .
C68B C 0.4310(3) 0.47109(16) 0.26841(8) 0.0372(9) Uani 1 1 d . . . . .
H68B H 0.444972 0.457926 0.253974 0.045 Uiso 1 1 calc R U . . .
C69B C 0.4121(4) 0.43612(18) 0.28564(9) 0.0475(12) Uani 1 1 d . . . . .
H69B H 0.413306 0.399255 0.282847 0.057 Uiso 1 1 calc R U . . .
C70B C 0.3917(4) 0.4541(2) 0.30661(8) 0.0495(12) Uani 1 1 d . . . . .
H70B H 0.377205 0.430030 0.318248 0.059 Uiso 1 1 calc R U . . .
C71B C 0.3926(4) 0.5072(2) 0.31046(8) 0.0492(12) Uani 1 1 d . . . . .
H71B H 0.380615 0.519917 0.325062 0.059 Uiso 1 1 calc R U . . .
C72B C 0.4107(3) 0.54275(17) 0.29356(7) 0.0363(9) Uani 1 1 d . . . . .
H72B H 0.410077 0.579493 0.296633 0.044 Uiso 1 1 calc R U . . .
C73B C 0.4348(3) 0.54053(14) 0.23038(6) 0.0255(7) Uani 1 1 d . . . . .
C74B C 0.3390(3) 0.52907(17) 0.22323(7) 0.0376(9) Uani 1 1 d . . . . .
H74B H 0.285386 0.535781 0.232747 0.045 Uiso 1 1 calc R U . . .
C75B C 0.3220(4) 0.5077(2) 0.20202(8) 0.0502(12) Uani 1 1 d . . . . .
H75B H 0.256488 0.499380 0.197287 0.060 Uiso 1 1 calc R U . . .
C76B C 0.3980(4) 0.49843(19) 0.18795(8) 0.0496(12) Uani 1 1 d . . . . .
H76B H 0.385470 0.484238 0.173483 0.059 Uiso 1 1 calc R U . . .
C77B C 0.4920(4) 0.50975(18) 0.19484(7) 0.0444(11) Uani 1 1 d . . . . .
H77B H 0.545087 0.503112 0.185156 0.053 Uiso 1 1 calc R U . . .
C78B C 0.5110(3) 0.53081(15) 0.21580(7) 0.0332(8) Uani 1 1 d . . . . .
H78B H 0.576872 0.538739 0.220292 0.040 Uiso 1 1 calc R U . . .
C80B C 0.807(5) 0.438(4) 0.2879(14) 0.068(4) Uani 0.48(5) 1 d . . P B 1
H80D H 0.782303 0.411687 0.298347 0.102 Uiso 0.48(5) 1 calc R U P B 1
H80E H 0.870323 0.426332 0.282127 0.102 Uiso 0.48(5) 1 calc R U P B 1
H80F H 0.759455 0.442278 0.275444 0.102 Uiso 0.48(5) 1 calc R U P B 1
C81B C 0.875(3) 0.4843(17) 0.3209(8) 0.061(6) Uani 0.48(5) 1 d . . P B 1
H81D H 0.843857 0.457099 0.330038 0.091 Uiso 0.48(5) 1 calc R U P B 1
H81E H 0.873079 0.518135 0.328739 0.091 Uiso 0.48(5) 1 calc R U P B 1
H81F H 0.942995 0.474480 0.318080 0.091 Uiso 0.48(5) 1 calc R U P B 1
C80' C 0.795(5) 0.441(3) 0.2875(13) 0.068(4) Uani 0.52(5) 1 d . . P B 2
H80G H 0.722854 0.437068 0.286757 0.102 Uiso 0.52(5) 1 calc R U P B 2
H80H H 0.823930 0.410643 0.295293 0.102 Uiso 0.52(5) 1 calc R U P B 2
H80I H 0.820104 0.442962 0.272343 0.102 Uiso 0.52(5) 1 calc R U P B 2
C81' C 0.905(2) 0.4858(16) 0.3156(7) 0.061(6) Uani 0.52(5) 1 d . . P B 2
H81G H 0.966511 0.484131 0.307380 0.091 Uiso 0.52(5) 1 calc R U P B 2
H81H H 0.898747 0.454055 0.324813 0.091 Uiso 0.52(5) 1 calc R U P B 2
H81I H 0.905640 0.517041 0.325224 0.091 Uiso 0.52(5) 1 calc R U P B 2
C82B C 0.9253(7) 0.7095(12) 0.2906(3) 0.052(3) Uani 0.435(6) 1 d D . P C 1
H82G H 0.957154 0.742824 0.286652 0.079 Uiso 0.435(6) 1 calc R U P C 1
H82H H 0.959601 0.680183 0.283495 0.079 Uiso 0.435(6) 1 calc R U P C 1
H82I H 0.928100 0.704976 0.306844 0.079 Uiso 0.435(6) 1 calc R U P C 1
C83B C 0.7661(7) 0.7544(3) 0.29142(18) 0.0446(16) Uani 0.435(6) 1 d D . P C 1
H83C H 0.724143 0.769157 0.279209 0.054 Uiso 0.435(6) 1 calc R U P C 1
H83D H 0.810465 0.782639 0.297043 0.054 Uiso 0.435(6) 1 calc R U P C 1
C84B C 0.7014(7) 0.7347(4) 0.31030(15) 0.0445(19) Uani 0.435(6) 1 d D . P C 1
H84C H 0.741008 0.718472 0.322567 0.053 Uiso 0.435(6) 1 calc R U P C 1
H84D H 0.659868 0.763165 0.316359 0.053 Uiso 0.435(6) 1 calc R U P C 1
C85B C 0.5710(8) 0.6659(5) 0.31129(19) 0.0470(19) Uani 0.435(6) 1 d D U P C 1
H85D H 0.521656 0.690370 0.317049 0.070 Uiso 0.435(6) 1 calc R U P C 1
H85E H 0.605391 0.648535 0.323816 0.070 Uiso 0.435(6) 1 calc R U P C 1
H85F H 0.538200 0.639351 0.301865 0.070 Uiso 0.435(6) 1 calc R U P C 1
C82' C 0.9289(5) 0.7011(8) 0.2827(2) 0.052(3) Uani 0.565(6) 1 d D . P C 2
H82J H 0.963790 0.734866 0.282178 0.079 Uiso 0.565(6) 1 calc R U P C 2
H82K H 0.944721 0.680235 0.269429 0.079 Uiso 0.565(6) 1 calc R U P C 2
H82L H 0.949433 0.681728 0.296141 0.079 Uiso 0.565(6) 1 calc R U P C 2
C83' C 0.8022(5) 0.7402(3) 0.30249(14) 0.0446(16) Uani 0.565(6) 1 d D . P C 2
H83E H 0.837284 0.774408 0.302838 0.054 Uiso 0.565(6) 1 calc R U P C 2
H83F H 0.818005 0.720323 0.316338 0.054 Uiso 0.565(6) 1 calc R U P C 2
C84' C 0.6910(5) 0.7475(3) 0.29905(15) 0.0445(19) Uani 0.565(6) 1 d D . P C 2
H84E H 0.664322 0.768202 0.311566 0.053 Uiso 0.565(6) 1 calc R U P C 2
H84F H 0.677483 0.767107 0.285022 0.053 Uiso 0.565(6) 1 calc R U P C 2
C85' C 0.6024(7) 0.6788(4) 0.31836(12) 0.0470(19) Uani 0.565(6) 1 d D U P C 2
H85G H 0.551753 0.703945 0.322903 0.070 Uiso 0.565(6) 1 calc R U P C 2
H85H H 0.654735 0.677247 0.329891 0.070 Uiso 0.565(6) 1 calc R U P C 2
H85I H 0.572887 0.643837 0.316440 0.070 Uiso 0.565(6) 1 calc R U P C 2
Yb1C Yb 0.19790(2) 0.85037(2) 0.43964(2) 0.01717(4) Uani 1 1 d . . . . .
S1C S 0.31991(7) 0.89441(4) 0.47248(2) 0.02896(19) Uani 1 1 d . . . . .
S2C S 0.16807(7) 0.95357(4) 0.44665(2) 0.0296(2) Uani 1 1 d . . . . .
O1C O 0.2854(2) 0.77501(10) 0.45196(5) 0.0321(6) Uani 1 1 d . . . . .
O2C O 0.12023(19) 0.81017(11) 0.47032(4) 0.0295(6) Uani 1 1 d . . . . .
N1C N 0.26236(19) 0.84597(10) 0.40636(5) 0.0181(5) Uani 1 1 d . . . . .
N2C N 0.06191(19) 0.83646(11) 0.41937(4) 0.0170(5) Uani 1 1 d . . . . .
N3C N 0.3137(2) 0.99879(12) 0.46955(6) 0.0311(7) Uani 1 1 d . . . . .
C1C C 0.1842(2) 0.84901(12) 0.39059(5) 0.0158(6) Uani 1 1 d . . . . .
C2C C 0.0863(2) 0.84321(12) 0.39689(5) 0.0156(6) Uani 1 1 d . . . . .
C3C C 0.0231(2) 0.84555(13) 0.37660(5) 0.0182(6) Uani 1 1 d . . . . .
C4C C 0.0870(2) 0.85525(13) 0.35860(5) 0.0205(6) Uani 1 1 d . . . . .
C5C C 0.1862(2) 0.85915(13) 0.36640(5) 0.0187(6) Uani 1 1 d . . . . .
C6C C 0.2574(3) 0.86931(15) 0.35082(6) 0.0248(7) Uani 1 1 d . . . . .
H6CA H 0.324635 0.872982 0.355338 0.030 Uiso 1 1 calc R U . . .
C7C C 0.2287(3) 0.87414(17) 0.32802(6) 0.0318(8) Uani 1 1 d . . . . .
H7CA H 0.277880 0.881275 0.317380 0.038 Uiso 1 1 calc R U . . .
C8C C 0.1331(3) 0.86893(16) 0.32075(6) 0.0315(8) Uani 1 1 d . . . . .
H8CA H 0.117050 0.871851 0.305284 0.038 Uiso 1 1 calc R U . . .
C9C C 0.0578(3) 0.85918(15) 0.33626(6) 0.0264(7) Uani 1 1 d . . . . .
C10C C -0.0450(3) 0.85316(17) 0.33152(6) 0.0334(9) Uani 1 1 d . . . . .
H10C H -0.069844 0.855731 0.316601 0.040 Uiso 1 1 calc R U . . .
C11C C -0.1077(3) 0.84364(18) 0.34868(6) 0.0340(9) Uani 1 1 d . . . . .
H11C H -0.175890 0.839645 0.345208 0.041 Uiso 1 1 calc R U . . .
C12C C -0.0761(2) 0.83941(15) 0.37138(6) 0.0255(7) Uani 1 1 d . . . . .
H12C H -0.122132 0.832513 0.382735 0.031 Uiso 1 1 calc R U . . .
C13C C 0.3579(2) 0.84041(12) 0.39709(5) 0.0162(6) Uani 1 1 d . . . . .
C14C C 0.3873(2) 0.79298(13) 0.38680(5) 0.0187(6) Uani 1 1 d . . . . .
C15C C 0.4793(2) 0.79082(14) 0.37684(5) 0.0215(6) Uani 1 1 d . . . . .
H15C H 0.497232 0.759473 0.369268 0.026 Uiso 1 1 calc R U . . .
C16C C 0.5455(2) 0.83245(15) 0.37753(6) 0.0252(7) Uani 1 1 d . . . . .
C17C C 0.5166(2) 0.87820(14) 0.38817(6) 0.0232(7) Uani 1 1 d . . . . .
H17C H 0.561486 0.906878 0.389174 0.028 Uiso 1 1 calc R U . . .
C18C C 0.4237(2) 0.88363(13) 0.39747(5) 0.0200(6) Uani 1 1 d . . . . .
C19C C 0.3229(2) 0.74367(12) 0.38711(5) 0.0191(6) Uani 1 1 d . . . . .
H19C H 0.254940 0.755371 0.390898 0.023 Uiso 1 1 calc R U . . .
C20C C 0.3556(3) 0.70386(13) 0.40500(5) 0.0240(7) Uani 1 1 d . . . . .
C21C C 0.2838(3) 0.67309(15) 0.41479(6) 0.0340(9) Uani 1 1 d . . . . .
H21C H 0.216162 0.680000 0.411540 0.041 Uiso 1 1 calc R U . . .
C22C C 0.3096(4) 0.63220(17) 0.42932(8) 0.0456(11) Uani 1 1 d . . . . .
H22C H 0.259716 0.611886 0.436123 0.055 Uiso 1 1 calc R U . . .
C23C C 0.4072(4) 0.62126(16) 0.43381(7) 0.0456(12) Uani 1 1 d . . . . .
H23C H 0.424976 0.592465 0.443212 0.055 Uiso 1 1 calc R U . . .
C24C C 0.4792(4) 0.65214(17) 0.42464(7) 0.0412(10) Uani 1 1 d . . . . .
H24C H 0.546610 0.645207 0.428081 0.049 Uiso 1 1 calc R U . . .
C25C C 0.4537(3) 0.69352(15) 0.41034(6) 0.0310(8) Uani 1 1 d . . . . .
H25C H 0.503950 0.714814 0.404204 0.037 Uiso 1 1 calc R U . . .
C26C C 0.3151(3) 0.71619(14) 0.36440(6) 0.0238(7) Uani 1 1 d . . . . .
C27C C 0.2495(3) 0.73460(17) 0.34823(6) 0.0374(9) Uani 1 1 d . . . . .
H27C H 0.209759 0.764398 0.351368 0.045 Uiso 1 1 calc R U . . .
C28C C 0.2406(4) 0.7103(2) 0.32739(8) 0.0517(13) Uani 1 1 d . . . . .
H28C H 0.196211 0.724219 0.316404 0.062 Uiso 1 1 calc R U . . .
C29C C 0.2956(4) 0.66644(19) 0.32267(7) 0.0450(11) Uani 1 1 d . . . . .
H29C H 0.288490 0.649282 0.308632 0.054 Uiso 1 1 calc R U . . .
C30C C 0.3610(4) 0.64781(19) 0.33859(7) 0.0438(11) Uani 1 1 d . . . . .
H30C H 0.400125 0.617803 0.335414 0.053 Uiso 1 1 calc R U . . .
C31C C 0.3707(3) 0.67218(16) 0.35928(7) 0.0327(8) Uani 1 1 d . . . . .
H31C H 0.416235 0.658487 0.370078 0.039 Uiso 1 1 calc R U . . .
C32C C 0.6467(3) 0.82809(18) 0.36749(7) 0.0369(9) Uani 1 1 d . . . . .
H32G H 0.687196 0.858191 0.372293 0.055 Uiso 1 1 calc R U . . .
H32H H 0.640186 0.827968 0.351158 0.055 Uiso 1 1 calc R U . . .
H32I H 0.678258 0.795276 0.372514 0.055 Uiso 1 1 calc R U . . .
C33C C 0.3915(2) 0.93738(13) 0.40617(6) 0.0215(6) Uani 1 1 d . . . . .
H33C H 0.336363 0.930628 0.416589 0.026 Uiso 1 1 calc R U . . .
C34C C 0.4728(2) 0.96476(14) 0.41989(6) 0.0240(7) Uani 1 1 d . . . . .
C35C C 0.5242(3) 0.93675(15) 0.43651(6) 0.0299(8) Uani 1 1 d . . . . .
H35C H 0.508701 0.900718 0.438956 0.036 Uiso 1 1 calc R U . . .
C36C C 0.5973(3) 0.96047(18) 0.44946(7) 0.0371(9) Uani 1 1 d . . . . .
H36C H 0.631841 0.940345 0.460477 0.045 Uiso 1 1 calc R U . . .
C37C C 0.6205(4) 1.0128(2) 0.44661(9) 0.0498(12) Uani 1 1 d . . . . .
H37C H 0.671399 1.028828 0.455377 0.060 Uiso 1 1 calc R U . . .
C38C C 0.5685(4) 1.0412(2) 0.43079(10) 0.0639(17) Uani 1 1 d . . . . .
H38C H 0.582165 1.077675 0.428935 0.077 Uiso 1 1 calc R U . . .
C39C C 0.4962(4) 1.01744(17) 0.41750(9) 0.0481(12) Uani 1 1 d . . . . .
H39C H 0.462120 1.037846 0.406506 0.058 Uiso 1 1 calc R U . . .
C40C C 0.3495(3) 0.97196(14) 0.38750(6) 0.0272(7) Uani 1 1 d . . . . .
C41C C 0.2605(3) 0.99701(18) 0.39012(7) 0.0397(10) Uani 1 1 d . . . . .
H41C H 0.225679 0.992224 0.403548 0.048 Uiso 1 1 calc R U . . .
C42C C 0.2207(4) 1.0294(2) 0.37333(9) 0.0543(13) Uani 1 1 d . . . . .
H42C H 0.159434 1.046541 0.375539 0.065 Uiso 1 1 calc R U . . .
C43C C 0.2689(4) 1.03660(18) 0.35375(8) 0.0473(12) Uani 1 1 d . . . . .
H43C H 0.241649 1.058576 0.342340 0.057 Uiso 1 1 calc R U . . .
C44C C 0.3568(4) 1.01165(18) 0.35091(8) 0.0456(11) Uani 1 1 d . . . . .
H44C H 0.390948 1.016340 0.337372 0.055 Uiso 1 1 calc R U . . .
C45C C 0.3973(3) 0.97946(18) 0.36753(8) 0.0411(10) Uani 1 1 d . . . . .
H45C H 0.458451 0.962373 0.365164 0.049 Uiso 1 1 calc R U . . .
C46C C -0.0407(2) 0.82796(12) 0.42313(5) 0.0163(6) Uani 1 1 d . . . . .
C47C C -0.0789(2) 0.77633(13) 0.42361(6) 0.0216(6) Uani 1 1 d . . . . .
C48C C -0.1791(3) 0.76830(15) 0.42686(6) 0.0285(8) Uani 1 1 d . . . . .
H48C H -0.203576 0.733223 0.427112 0.034 Uiso 1 1 calc R U . . .
C49C C -0.2439(2) 0.80943(15) 0.42973(6) 0.0272(7) Uani 1 1 d . . . . .
C50C C -0.2063(2) 0.86040(14) 0.42927(6) 0.0252(7) Uani 1 1 d . . . . .
H50C H -0.250023 0.889294 0.430952 0.030 Uiso 1 1 calc R U . . .
C51C C -0.1063(2) 0.87050(13) 0.42642(5) 0.0200(6) Uani 1 1 d . . . . .
C52C C -0.0118(3) 0.72887(13) 0.42097(6) 0.0241(7) Uani 1 1 d . . . . .
H52C H 0.056051 0.743421 0.419266 0.029 Uiso 1 1 calc R U . . .
C53C C -0.0072(3) 0.69435(14) 0.44185(6) 0.0256(7) Uani 1 1 d . . . . .
C54C C -0.0373(3) 0.71277(16) 0.46240(7) 0.0323(8) Uani 1 1 d . . . . .
H54C H -0.068776 0.746135 0.463243 0.039 Uiso 1 1 calc R U . . .
C55C C -0.0223(3) 0.68352(19) 0.48175(7) 0.0401(10) Uani 1 1 d . . . . .
H55C H -0.043105 0.697010 0.495670 0.048 Uiso 1 1 calc R U . . .
C56C C 0.0232(4) 0.63427(19) 0.48074(8) 0.0469(12) Uani 1 1 d . . . . .
H56C H 0.034648 0.614176 0.493929 0.056 Uiso 1 1 calc R U . . .
C57C C 0.0512(4) 0.61529(17) 0.46026(8) 0.0440(11) Uani 1 1 d . . . . .
H57C H 0.081490 0.581601 0.459350 0.053 Uiso 1 1 calc R U . . .
C58C C 0.0360(3) 0.64450(15) 0.44110(7) 0.0339(9) Uani 1 1 d . . . . .
H58C H 0.055215 0.630458 0.427155 0.041 Uiso 1 1 calc R U . . .
C59C C -0.0355(3) 0.69921(15) 0.39950(7) 0.0353(9) Uani 1 1 d . . . . .
C60C C -0.1138(4) 0.66431(17) 0.39744(9) 0.0525(13) Uani 1 1 d . . . . .
H60C H -0.152256 0.656280 0.410058 0.063 Uiso 1 1 calc R U . . .
C61C C -0.1364(5) 0.6408(2) 0.37668(12) 0.073(2) Uani 1 1 d . . . . .
H61C H -0.190172 0.616984 0.375246 0.087 Uiso 1 1 calc R U . . .
C62C C -0.0801(6) 0.6524(2) 0.35838(10) 0.076(2) Uani 1 1 d . . . . .
H62C H -0.096095 0.636926 0.344324 0.091 Uiso 1 1 calc R U . . .
C63C C -0.0012(5) 0.6861(2) 0.36032(9) 0.0697(18) Uani 1 1 d . . . . .
H63C H 0.038124 0.693151 0.347743 0.084 Uiso 1 1 calc R U . . .
C64C C 0.0208(4) 0.70976(19) 0.38061(7) 0.0469(11) Uani 1 1 d . . . . .
H64C H 0.074817 0.733499 0.381809 0.056 Uiso 1 1 calc R U . . .
C65C C -0.3520(3) 0.79911(18) 0.43323(7) 0.0382(9) Uani 1 1 d . . . . .
H65G H -0.389129 0.806058 0.419317 0.057 Uiso 1 1 calc R U . . .
H65H H -0.375833 0.822326 0.445022 0.057 Uiso 1 1 calc R U . . .
H65I H -0.361253 0.762250 0.437621 0.057 Uiso 1 1 calc R U . . .
C66C C -0.0694(2) 0.92733(13) 0.42669(6) 0.0216(6) Uani 1 1 d . . . . .
H66C H 0.004197 0.924915 0.426800 0.026 Uiso 1 1 calc R U . . .
C67C C -0.0947(3) 0.95866(14) 0.44759(6) 0.0242(7) Uani 1 1 d . . . . .
C68C C -0.0766(3) 1.01233(17) 0.44812(8) 0.0403(10) Uani 1 1 d . . . . .
H68C H -0.054998 1.029357 0.434979 0.048 Uiso 1 1 calc R U . . .
C69C C -0.0893(4) 1.04203(19) 0.46736(9) 0.0503(12) Uani 1 1 d . . . . .
H69C H -0.075993 1.078798 0.467237 0.060 Uiso 1 1 calc R U . . .
C70C C -0.1210(4) 1.0184(2) 0.48655(9) 0.0541(13) Uani 1 1 d . . . . .
H70C H -0.128719 1.038302 0.499831 0.065 Uiso 1 1 calc R U . . .
C71C C -0.1410(4) 0.9656(2) 0.48613(8) 0.0526(13) Uani 1 1 d . . . . .
H71C H -0.164115 0.948931 0.499212 0.063 Uiso 1 1 calc R U . . .
C72C C -0.1283(3) 0.93568(17) 0.46684(7) 0.0369(9) Uani 1 1 d . . . . .
H72C H -0.142900 0.899048 0.466991 0.044 Uiso 1 1 calc R U . . .
C73C C -0.0977(3) 0.95662(14) 0.40536(6) 0.0278(7) Uani 1 1 d . . . . .
C74C C -0.1915(4) 0.97480(19) 0.40116(8) 0.0462(11) Uani 1 1 d . . . . .
H74C H -0.240757 0.969906 0.411993 0.055 Uiso 1 1 calc R U . . .
C75C C -0.2155(4) 1.0006(2) 0.38103(10) 0.0621(16) Uani 1 1 d . . . . .
H75C H -0.280603 1.012945 0.378191 0.074 Uiso 1 1 calc R U . . .
C76C C -0.1436(5) 1.0077(2) 0.36541(9) 0.0626(17) Uani 1 1 d . . . . .
H76C H -0.159360 1.024693 0.351661 0.075 Uiso 1 1 calc R U . . .
C77C C -0.0507(5) 0.99058(19) 0.36963(8) 0.0560(14) Uani 1 1 d . . . . .
H77C H -0.001430 0.996061 0.358848 0.067 Uiso 1 1 calc R U . . .
C78C C -0.0265(4) 0.96514(15) 0.38948(7) 0.0386(10) Uani 1 1 d . . . . .
H78C H 0.039217 0.953480 0.392236 0.046 Uiso 1 1 calc R U . . .
C79C C 0.2723(2) 0.95374(14) 0.46366(6) 0.0238(7) Uani 1 1 d . . . . .
C80C C 0.2810(4) 1.04922(16) 0.46005(8) 0.0456(11) Uani 1 1 d . . . . .
H80J H 0.213432 1.045645 0.454109 0.068 Uiso 1 1 calc R U . . .
H80K H 0.324673 1.059404 0.447977 0.068 Uiso 1 1 calc R U . . .
H80L H 0.282906 1.076351 0.471698 0.068 Uiso 1 1 calc R U . . .
C81C C 0.3983(3) 1.00184(19) 0.48491(9) 0.0481(12) Uani 1 1 d . . . . .
H81J H 0.457160 1.011426 0.476637 0.072 Uiso 1 1 calc R U . . .
H81K H 0.408592 0.967528 0.492115 0.072 Uiso 1 1 calc R U . . .
H81L H 0.386070 1.028624 0.496312 0.072 Uiso 1 1 calc R U . . .
C82C C 0.3903(3) 0.77246(18) 0.45489(7) 0.0376(9) Uani 1 1 d . . . . .
H82M H 0.408964 0.784978 0.469874 0.056 Uiso 1 1 calc R U . . .
H82N H 0.421465 0.794735 0.443693 0.056 Uiso 1 1 calc R U . . .
H82O H 0.412264 0.735924 0.453102 0.056 Uiso 1 1 calc R U . . .
C83C C 0.2308(3) 0.74046(16) 0.46638(8) 0.0429(11) Uani 1 1 d . . . . .
H83G H 0.276604 0.715897 0.474188 0.051 Uiso 1 1 calc R U . . .
H83H H 0.183187 0.719366 0.457360 0.051 Uiso 1 1 calc R U . . .
C84C C 0.1774(3) 0.77259(18) 0.48298(7) 0.0380(10) Uani 1 1 d . . . . .
H84G H 0.133996 0.749959 0.491959 0.046 Uiso 1 1 calc R U . . .
H84H H 0.224610 0.790829 0.493182 0.046 Uiso 1 1 calc R U . . .
C85C C 0.0604(4) 0.8420(2) 0.48445(9) 0.0549(13) Uani 1 1 d . . . . .
H85J H 0.011045 0.819766 0.491557 0.082 Uiso 1 1 calc R U . . .
H85K H 0.027090 0.869269 0.475475 0.082 Uiso 1 1 calc R U . . .
H85L H 0.102122 0.858749 0.495982 0.082 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2A Yb1A N1A 72.65(9) . . ?
N2A Yb1A O1A 131.78(10) . . ?
N1A Yb1A O1A 91.31(10) . . ?
N2A Yb1A O2A 84.13(9) . . ?
N1A Yb1A O2A 124.34(9) . . ?
O1A Yb1A O2A 67.82(10) . . ?
N2A Yb1A S1A 98.84(7) . . ?
N1A Yb1A S1A 96.60(7) . . ?
O1A Yb1A S1A 128.54(7) . . ?
O2A Yb1A S1A 137.30(7) . . ?
N2A Yb1A S2A 134.92(7) . . ?
N1A Yb1A S2A 145.28(7) . . ?
O1A Yb1A S2A 82.29(8) . . ?
O2A Yb1A S2A 84.69(7) . . ?
S1A Yb1A S2A 63.10(3) . . ?
N2A Yb1A C2A 23.42(8) . . ?
N1A Yb1A C2A 49.79(8) . . ?
O1A Yb1A C2A 126.63(9) . . ?
O2A Yb1A C2A 102.13(9) . . ?
S1A Yb1A C2A 95.24(6) . . ?
S2A Yb1A C2A 150.88(6) . . ?
N2A Yb1A C1A 49.74(8) . . ?
N1A Yb1A C1A 23.50(8) . . ?
O1A Yb1A C1A 110.41(9) . . ?
O2A Yb1A C1A 117.96(9) . . ?
S1A Yb1A C1A 94.31(6) . . ?
S2A Yb1A C1A 156.66(6) . . ?
C2A Yb1A C1A 26.49(8) . . ?
C79A S1A Yb1A 89.20(14) . . ?
C79A S2A Yb1A 86.92(13) . . ?
C83A O1A C82A 103.3(8) . . ?
C83A O1A C82" 123.0(8) . . ?
C83A O1A Yb1A 117.9(2) . . ?
C82A O1A Yb1A 126.0(6) . . ?
C82" O1A Yb1A 114.8(6) . . ?
C85A O2A C84A 113.2(4) . . ?
C85A O2A Yb1A 125.6(3) . . ?
C84A O2A Yb1A 107.2(3) . . ?
C2A N2A C46A 117.7(3) . . ?
C2A N2A Yb1A 111.2(2) . . ?
C46A N2A Yb1A 131.0(2) . . ?
C1A N1A C13A 116.9(3) . . ?
C1A N1A Yb1A 110.54(19) . . ?
C13A N1A Yb1A 132.1(2) . . ?
C79A N3A C81A 122.8(4) . . ?
C79A N3A C80A 121.7(4) . . ?
C81A N3A C80A 115.2(4) . . ?
N1A C1A C2A 121.8(3) . . ?
N1A C1A C5A 130.7(3) . . ?
C2A C1A C5A 107.5(3) . . ?
N1A C1A Yb1A 45.96(15) . . ?
C2A C1A Yb1A 76.57(18) . . ?
C5A C1A Yb1A 171.1(2) . . ?
N2A C2A C1A 121.7(3) . . ?
N2A C2A C3A 130.1(3) . . ?
C1A C2A C3A 108.2(3) . . ?
N2A C2A Yb1A 45.40(15) . . ?
C1A C2A Yb1A 76.95(18) . . ?
C3A C2A Yb1A 171.1(2) . . ?
C12A C3A C4A 118.2(3) . . ?
C12A C3A C2A 135.9(3) . . ?
C4A C3A C2A 105.9(3) . . ?
C9A C4A C5A 124.7(3) . . ?
C9A C4A C3A 123.6(3) . . ?
C5A C4A C3A 111.7(3) . . ?
C6A C5A C4A 117.4(3) . . ?
C6A C5A C1A 136.0(3) . . ?
C4A C5A C1A 106.7(3) . . ?
C5A C6A C7A 118.6(3) . . ?
C5A C6A H6AA 120.7 . . ?
C7A C6A H6AA 120.7 . . ?
C8A C7A C6A 123.4(3) . . ?
C8A C7A H7AA 118.3 . . ?
C6A C7A H7AA 118.3 . . ?
C7A C8A C9A 119.4(3) . . ?
C7A C8A H8AA 120.3 . . ?
C9A C8A H8AA 120.3 . . ?
C4A C9A C10A 116.8(3) . . ?
C4A C9A C8A 116.6(3) . . ?
C10A C9A C8A 126.6(3) . . ?
C11A C10A C9A 119.6(4) . . ?
C11A C10A H10A 120.2 . . ?
C9A C10A H10A 120.2 . . ?
C10A C11A C12A 122.7(4) . . ?
C10A C11A H11A 118.7 . . ?
C12A C11A H11A 118.7 . . ?
C3A C12A C11A 119.0(3) . . ?
C3A C12A H12A 120.5 . . ?
C11A C12A H12A 120.5 . . ?
C18A C13A C14A 119.0(3) . . ?
C18A C13A N1A 120.4(3) . . ?
C14A C13A N1A 120.7(3) . . ?
C15A C14A C13A 119.0(3) . . ?
C15A C14A C19A 119.9(3) . . ?
C13A C14A C19A 120.9(3) . . ?
C16A C15A C14A 122.8(3) . . ?
C16A C15A H15A 118.6 . . ?
C14A C15A H15A 118.6 . . ?
C15A C16A C17A 117.4(3) . . ?
C15A C16A C32A 122.4(3) . . ?
C17A C16A C32A 120.2(3) . . ?
C16A C17A C18A 122.7(3) . . ?
C16A C17A H17A 118.6 . . ?
C18A C17A H17A 118.6 . . ?
C17A C18A C13A 119.0(3) . . ?
C17A C18A C33A 118.7(3) . . ?
C13A C18A C33A 122.3(3) . . ?
C14A C19A C26A 114.0(3) . . ?
C14A C19A C20A 110.6(3) . . ?
C26A C19A C20A 112.8(3) . . ?
C14A C19A H19A 106.3 . . ?
C26A C19A H19A 106.3 . . ?
C20A C19A H19A 106.3 . . ?
C25A C20A C21A 117.5(4) . . ?
C25A C20A C19A 121.4(3) . . ?
C21A C20A C19A 121.1(4) . . ?
C20A C21A C22A 120.7(4) . . ?
C20A C21A H21A 119.6 . . ?
C22A C21A H21A 119.6 . . ?
C23A C22A C21A 120.5(4) . . ?
C23A C22A H22A 119.7 . . ?
C21A C22A H22A 119.7 . . ?
C24A C23A C22A 119.1(5) . . ?
C24A C23A H23A 120.4 . . ?
C22A C23A H23A 120.4 . . ?
C23A C24A C25A 120.7(5) . . ?
C23A C24A H24A 119.6 . . ?
C25A C24A H24A 119.6 . . ?
C20A C25A C24A 121.3(5) . . ?
C20A C25A H25A 119.4 . . ?
C24A C25A H25A 119.4 . . ?
C27A C26A C31A 117.2(4) . . ?
C27A C26A C19A 120.9(4) . . ?
C31A C26A C19A 121.7(3) . . ?
C26A C27A C28A 120.4(4) . . ?
C26A C27A H27A 119.8 . . ?
C28A C27A H27A 119.8 . . ?
C29A C28A C27A 120.8(5) . . ?
C29A C28A H28A 119.6 . . ?
C27A C28A H28A 119.6 . . ?
C30A C29A C28A 119.6(5) . . ?
C30A C29A H29A 120.2 . . ?
C28A C29A H29A 120.2 . . ?
C29A C30A C31A 119.9(5) . . ?
C29A C30A H30A 120.0 . . ?
C31A C30A H30A 120.0 . . ?
C26A C31A C30A 122.0(4) . . ?
C26A C31A H31A 119.0 . . ?
C30A C31A H31A 119.0 . . ?
C16A C32A H32A 109.5 . . ?
C16A C32A H32B 109.5 . . ?
H32A C32A H32B 109.5 . . ?
C16A C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C34A C33A C18A 114.4(3) . . ?
C34A C33A C40A 110.3(3) . . ?
C18A C33A C40A 110.9(3) . . ?
C34A C33A H33A 107.0 . . ?
C18A C33A H33A 107.0 . . ?
C40A C33A H33A 107.0 . . ?
C35A C34A C39A 118.0(4) . . ?
C35A C34A C33A 124.0(3) . . ?
C39A C34A C33A 117.9(4) . . ?
C34A C35A C36A 120.9(4) . . ?
C34A C35A H35A 119.6 . . ?
C36A C35A H35A 119.6 . . ?
C37A C36A C35A 120.6(5) . . ?
C37A C36A H36A 119.7 . . ?
C35A C36A H36A 119.7 . . ?
C38A C37A C36A 119.3(4) . . ?
C38A C37A H37A 120.3 . . ?
C36A C37A H37A 120.3 . . ?
C37A C38A C39A 120.4(5) . . ?
C37A C38A H38A 119.8 . . ?
C39A C38A H38A 119.8 . . ?
C38A C39A C34A 120.7(5) . . ?
C38A C39A H39A 119.7 . . ?
C34A C39A H39A 119.7 . . ?
C41A C40A C45A 117.8(3) . . ?
C41A C40A C33A 122.4(3) . . ?
C45A C40A C33A 119.8(3) . . ?
C40A C41A C42A 121.4(4) . . ?
C40A C41A H41A 119.3 . . ?
C42A C41A H41A 119.3 . . ?
C43A C42A C41A 120.2(4) . . ?
C43A C42A H42A 119.9 . . ?
C41A C42A H42A 119.9 . . ?
C42A C43A C44A 119.2(4) . . ?
C42A C43A H43A 120.4 . . ?
C44A C43A H43A 120.4 . . ?
C43A C44A C45A 120.5(4) . . ?
C43A C44A H44A 119.7 . . ?
C45A C44A H44A 119.7 . . ?
C40A C45A C44A 120.9(4) . . ?
C40A C45A H45A 119.6 . . ?
C44A C45A H45A 119.6 . . ?
C47A C46A C51A 118.9(3) . . ?
C47A C46A N2A 120.5(3) . . ?
C51A C46A N2A 120.5(3) . . ?
C48A C47A C46A 119.3(3) . . ?
C48A C47A C52A 119.7(3) . . ?
C46A C47A C52A 120.9(3) . . ?
C49A C48A C47A 122.4(3) . . ?
C49A C48A H48A 118.8 . . ?
C47A C48A H48A 118.8 . . ?
C48A C49A C50A 117.7(3) . . ?
C48A C49A C65A 121.8(3) . . ?
C50A C49A C65A 120.5(3) . . ?
C49A C50A C51A 122.1(3) . . ?
C49A C50A H50A 119.0 . . ?
C51A C50A H50A 119.0 . . ?
C50A C51A C46A 119.5(3) . . ?
C50A C51A C66A 119.6(3) . . ?
C46A C51A C66A 120.9(3) . . ?
C47A C52A C59A 112.2(3) . . ?
C47A C52A C53A 111.7(3) . . ?
C59A C52A C53A 111.2(3) . . ?
C47A C52A H52A 107.1 . . ?
C59A C52A H52A 107.1 . . ?
C53A C52A H52A 107.1 . . ?
C58A C53A C54A 116.0(4) . . ?
C58A C53A C52A 122.5(4) . . ?
C54A C53A C52A 121.5(3) . . ?
C53A C54A C55A 122.0(4) . . ?
C53A C54A H54A 119.0 . . ?
C55A C54A H54A 119.0 . . ?
C56A C55A C54A 120.5(5) . . ?
C56A C55A H55A 119.7 . . ?
C54A C55A H55A 119.7 . . ?
C57A C56A C55A 118.8(5) . . ?
C57A C56A H56A 120.6 . . ?
C55A C56A H56A 120.6 . . ?
C56A C57A C58A 120.8(5) . . ?
C56A C57A H57A 119.6 . . ?
C58A C57A H57A 119.6 . . ?
C53A C58A C57A 121.9(5) . . ?
C53A C58A H58A 119.0 . . ?
C57A C58A H58A 119.0 . . ?
C60A C59A C64A 116.2(4) . . ?
C60A C59A C52A 123.8(4) . . ?
C64A C59A C52A 120.0(3) . . ?
C59A C60A C61A 122.2(5) . . ?
C59A C60A H60A 118.9 . . ?
C61A C60A H60A 118.9 . . ?
C62A C61A C60A 120.6(5) . . ?
C62A C61A H61A 119.7 . . ?
C60A C61A H61A 119.7 . . ?
C61A C62A C63A 118.9(5) . . ?
C61A C62A H62A 120.6 . . ?
C63A C62A H62A 120.6 . . ?
C62A C63A C64A 119.9(5) . . ?
C62A C63A H63A 120.0 . . ?
C64A C63A H63A 120.0 . . ?
C59A C64A C63A 122.2(5) . . ?
C59A C64A H64A 118.9 . . ?
C63A C64A H64A 118.9 . . ?
C49A C65A H65A 109.5 . . ?
C49A C65A H65B 109.5 . . ?
H65A C65A H65B 109.5 . . ?
C49A C65A H65C 109.5 . . ?
H65A C65A H65C 109.5 . . ?
H65B C65A H65C 109.5 . . ?
C51A C66A C73A 113.4(3) . . ?
C51A C66A C67A 110.4(3) . . ?
C73A C66A C67A 113.4(3) . . ?
C51A C66A H66A 106.4 . . ?
C73A C66A H66A 106.4 . . ?
C67A C66A H66A 106.4 . . ?
C72A C67A C68A 118.0(4) . . ?
C72A C67A C66A 124.6(4) . . ?
C68A C67A C66A 117.3(4) . . ?
C69A C68A C67A 121.4(5) . . ?
C69A C68A H68A 119.3 . . ?
C67A C68A H68A 119.3 . . ?
C70A C69A C68A 119.5(5) . . ?
C70A C69A H69A 120.2 . . ?
C68A C69A H69A 120.2 . . ?
C71A C70A C69A 120.2(5) . . ?
C71A C70A H70A 119.9 . . ?
C69A C70A H70A 119.9 . . ?
C70A C71A C72A 120.5(5) . . ?
C70A C71A H71A 119.8 . . ?
C72A C71A H71A 119.8 . . ?
C67A C72A C71A 120.4(5) . . ?
C67A C72A H72A 119.8 . . ?
C71A C72A H72A 119.8 . . ?
C74A C73A C78A 118.0(4) . . ?
C74A C73A C66A 122.7(3) . . ?
C78A C73A C66A 119.4(3) . . ?
C73A C74A C75A 120.5(4) . . ?
C73A C74A H74A 119.7 . . ?
C75A C74A H74A 119.7 . . ?
C76A C75A C74A 120.9(4) . . ?
C76A C75A H75A 119.5 . . ?
C74A C75A H75A 119.5 . . ?
C75A C76A C77A 119.1(4) . . ?
C75A C76A H76A 120.5 . . ?
C77A C76A H76A 120.5 . . ?
C76A C77A C78A 120.4(4) . . ?
C76A C77A H77A 119.8 . . ?
C78A C77A H77A 119.8 . . ?
C73A C78A C77A 121.1(4) . . ?
C73A C78A H78A 119.5 . . ?
C77A C78A H78A 119.5 . . ?
N3A C79A S1A 119.5(3) . . ?
N3A C79A S2A 121.0(3) . . ?
S1A C79A S2A 119.6(2) . . ?
N3A C80A H80A 109.5 . . ?
N3A C80A H80B 109.5 . . ?
H80A C80A H80B 109.5 . . ?
N3A C80A H80C 109.5 . . ?
H80A C80A H80C 109.5 . . ?
H80B C80A H80C 109.5 . . ?
N3A C81A H81A 109.5 . . ?
N3A C81A H81B 109.5 . . ?
H81A C81A H81B 109.5 . . ?
N3A C81A H81C 109.5 . . ?
H81A C81A H81C 109.5 . . ?
H81B C81A H81C 109.5 . . ?
O1A C82A H82A 109.5 . . ?
O1A C82A H82B 109.5 . . ?
H82A C82A H82B 109.5 . . ?
O1A C82A H82C 109.5 . . ?
H82A C82A H82C 109.5 . . ?
H82B C82A H82C 109.5 . . ?
O1A C82" H82D 109.5 . . ?
O1A C82" H82E 109.5 . . ?
H82D C82" H82E 109.5 . . ?
O1A C82" H82F 109.5 . . ?
H82D C82" H82F 109.5 . . ?
H82E C82" H82F 109.5 . . ?
O1A C83A C84A 108.3(4) . . ?
O1A C83A H83A 110.0 . . ?
C84A C83A H83A 110.0 . . ?
O1A C83A H83B 110.0 . . ?
C84A C83A H83B 110.0 . . ?
H83A C83A H83B 108.4 . . ?
O2A C84A C83A 110.7(4) . . ?
O2A C84A H84A 109.5 . . ?
C83A C84A H84A 109.5 . . ?
O2A C84A H84B 109.5 . . ?
C83A C84A H84B 109.5 . . ?
H84A C84A H84B 108.1 . . ?
O2A C85A H85A 109.5 . . ?
O2A C85A H85B 109.5 . . ?
H85A C85A H85B 109.5 . . ?
O2A C85A H85C 109.5 . . ?
H85A C85A H85C 109.5 . . ?
H85B C85A H85C 109.5 . . ?
N1B Yb1B N2B 79.15(9) . . ?
N1B Yb1B O2B 138.58(10) . . ?
N2B Yb1B O2B 86.24(10) . . ?
N1B Yb1B O1B 87.84(9) . . ?
N2B Yb1B O1B 122.73(10) . . ?
O2B Yb1B O1B 68.02(10) . . ?
N1B Yb1B S2B 100.45(7) . . ?
N2B Yb1B S2B 97.11(7) . . ?
O2B Yb1B S2B 119.82(8) . . ?
O1B Yb1B S2B 140.16(8) . . ?
N1B Yb1B S1B 123.91(7) . . ?
N2B Yb1B S1B 151.38(7) . . ?
O2B Yb1B S1B 85.00(7) . . ?
O1B Yb1B S1B 78.51(8) . . ?
S2B Yb1B S1B 64.45(3) . . ?
N1B Yb1B C1B 26.69(9) . . ?
N2B Yb1B C1B 53.41(9) . . ?
O2B Yb1B C1B 130.31(9) . . ?
O1B Yb1B C1B 107.47(9) . . ?
S2B Yb1B C1B 95.42(6) . . ?
S1B Yb1B C1B 144.33(7) . . ?
N1B Yb1B C2B 53.64(9) . . ?
N2B Yb1B C2B 26.30(9) . . ?
O2B Yb1B C2B 109.79(9) . . ?
O1B Yb1B C2B 120.38(9) . . ?
S2B Yb1B C2B 94.77(6) . . ?
S1B Yb1B C2B 158.97(6) . . ?
C1B Yb1B C2B 27.29(8) . . ?
N1B Yb1B C79B 112.24(10) . . ?
N2B Yb1B C79B 128.20(10) . . ?
O2B Yb1B C79B 107.28(10) . . ?
O1B Yb1B C79B 108.44(10) . . ?
S2B Yb1B C79B 32.52(7) . . ?
S1B Yb1B C79B 32.38(7) . . ?
C1B Yb1B C79B 119.99(9) . . ?
C2B Yb1B C79B 126.60(9) . . ?
N1B Yb1B C83B 100.41(19) . . ?
N2B Yb1B C83B 103.0(2) . . ?
O2B Yb1B C83B 45.62(17) . . ?
O1B Yb1B C83B 25.73(17) . . ?
S2B Yb1B C83B 153.3(2) . . ?
S1B Yb1B C83B 90.0(2) . . ?
C1B Yb1B C83B 110.6(2) . . ?
C2B Yb1B C83B 111.0(2) . . ?
C79B Yb1B C83B 122.4(2) . . ?
N1B Yb1B C84' 116.51(18) . . ?
N2B Yb1B C84' 92.96(14) . . ?
O2B Yb1B C84' 25.51(16) . . ?
O1B Yb1B C84' 45.07(14) . . ?
S2B Yb1B C84' 142.90(17) . . ?
S1B Yb1B C84' 90.73(15) . . ?
C1B Yb1B C84' 118.85(18) . . ?
C2B Yb1B C84' 109.10(15) . . ?
C79B Yb1B C84' 120.69(17) . . ?
C79B S1B Yb1B 86.97(13) . . ?
C79B S2B Yb1B 89.46(13) . . ?
C83' O1B C82' 108.9(6) . . ?
C82B O1B C83B 114.9(11) . . ?
C83' O1B Yb1B 120.2(3) . . ?
C82B O1B Yb1B 132.2(12) . . ?
C82' O1B Yb1B 118.8(8) . . ?
C83B O1B Yb1B 108.9(4) . . ?
C85' O2B C84' 114.1(6) . . ?
C84B O2B C85B 115.4(6) . . ?
C85' O2B Yb1B 127.6(4) . . ?
C84B O2B Yb1B 120.9(4) . . ?
C84' O2B Yb1B 110.6(4) . . ?
C85B O2B Yb1B 112.2(5) . . ?
C1B N1B C13B 114.6(2) . . ?
C1B N1B Yb1B 107.88(19) . . ?
C13B N1B Yb1B 137.5(2) . . ?
C2B N2B C46B 115.3(3) . . ?
C2B N2B Yb1B 108.00(19) . . ?
C46B N2B Yb1B 135.7(2) . . ?
C79B N3B C80' 120(3) . . ?
C79B N3B C81B 120.7(18) . . ?
C79B N3B C80B 126(3) . . ?
C81B N3B C80B 113(4) . . ?
C79B N3B C81' 122.5(17) . . ?
C80' N3B C81' 117(3) . . ?
N1B C1B C2B 121.1(3) . . ?
N1B C1B C5B 129.5(3) . . ?
C2B C1B C5B 109.4(3) . . ?
N1B C1B Yb1B 45.43(14) . . ?
C2B C1B Yb1B 76.80(18) . . ?
C5B C1B Yb1B 167.8(2) . . ?
N2B C2B C1B 121.0(3) . . ?
N2B C2B C3B 131.0(3) . . ?
C1B C2B C3B 107.9(3) . . ?
N2B C2B Yb1B 45.70(15) . . ?
C1B C2B Yb1B 75.92(18) . . ?
C3B C2B Yb1B 171.6(2) . . ?
C12B C3B C4B 117.2(3) . . ?
C12B C3B C2B 136.6(3) . . ?
C4B C3B C2B 106.1(3) . . ?
C9B C4B C3B 124.7(3) . . ?
C9B C4B C5B 124.3(3) . . ?
C3B C4B C5B 111.0(3) . . ?
C6B C5B C4B 118.0(3) . . ?
C6B C5B C1B 136.5(3) . . ?
C4B C5B C1B 105.5(3) . . ?
C5B C6B C7B 118.6(3) . . ?
C5B C6B H6BA 120.7 . . ?
C7B C6B H6BA 120.7 . . ?
C8B C7B C6B 122.9(3) . . ?
C8B C7B H7BA 118.5 . . ?
C6B C7B H7BA 118.5 . . ?
C7B C8B C9B 119.7(3) . . ?
C7B C8B H8BA 120.1 . . ?
C9B C8B H8BA 120.1 . . ?
C4B C9B C10B 116.8(3) . . ?
C4B C9B C8B 116.4(3) . . ?
C10B C9B C8B 126.8(3) . . ?
C11B C10B C9B 119.2(3) . . ?
C11B C10B H10B 120.4 . . ?
C9B C10B H10B 120.4 . . ?
C10B C11B C12B 123.6(3) . . ?
C10B C11B H11B 118.2 . . ?
C12B C11B H11B 118.2 . . ?
C3B C12B C11B 118.5(3) . . ?
C3B C12B H12B 120.8 . . ?
C11B C12B H12B 120.8 . . ?
C14B C13B C18B 118.8(3) . . ?
C14B C13B N1B 120.2(3) . . ?
C18B C13B N1B 121.0(3) . . ?
C15B C14B C13B 119.7(3) . . ?
C15B C14B C19B 118.7(3) . . ?
C13B C14B C19B 121.5(3) . . ?
C16B C15B C14B 121.8(3) . . ?
C16B C15B H15B 119.1 . . ?
C14B C15B H15B 119.1 . . ?
C15B C16B C17B 118.1(3) . . ?
C15B C16B C32B 120.4(3) . . ?
C17B C16B C32B 121.5(3) . . ?
C16B C17B C18B 122.2(3) . . ?
C16B C17B H17B 118.9 . . ?
C18B C17B H17B 118.9 . . ?
C17B C18B C13B 119.3(3) . . ?
C17B C18B C33B 119.4(3) . . ?
C13B C18B C33B 121.3(3) . . ?
C20B C19B C14B 112.1(3) . . ?
C20B C19B C26B 114.1(3) . . ?
C14B C19B C26B 111.3(3) . . ?
C20B C19B H19B 106.3 . . ?
C14B C19B H19B 106.3 . . ?
C26B C19B H19B 106.3 . . ?
C21B C20B C25B 117.7(4) . . ?
C21B C20B C19B 119.2(3) . . ?
C25B C20B C19B 123.1(3) . . ?
N3B C79B S1B 122.3(3) . . ?
N3B C79B S2B 120.2(3) . . ?
S1B C79B S2B 117.5(2) . . ?
N3B C79B Yb1B 167.7(3) . . ?
S1B C79B Yb1B 60.65(11) . . ?
S2B C79B Yb1B 58.02(11) . . ?
C20B C21B C22B 120.6(4) . . ?
C20B C21B H21B 119.7 . . ?
C22B C21B H21B 119.7 . . ?
C23B C22B C21B 121.0(4) . . ?
C23B C22B H22B 119.5 . . ?
C21B C22B H22B 119.5 . . ?
C22B C23B C24B 119.3(4) . . ?
C22B C23B H23B 120.4 . . ?
C24B C23B H23B 120.4 . . ?
C23B C24B C25B 120.3(5) . . ?
C23B C24B H24B 119.8 . . ?
C25B C24B H24B 119.8 . . ?
C24B C25B C20B 121.1(4) . . ?
C24B C25B H25B 119.5 . . ?
C20B C25B H25B 119.5 . . ?
C31B C26B C27B 118.1(4) . . ?
C31B C26B C19B 118.4(4) . . ?
C27B C26B C19B 123.5(4) . . ?
C26B C27B C28B 119.7(4) . . ?
C26B C27B H27B 120.2 . . ?
C28B C27B H27B 120.2 . . ?
C29B C28B C27B 121.4(5) . . ?
C29B C28B H28B 119.3 . . ?
C27B C28B H28B 119.3 . . ?
C30B C29B C28B 118.4(4) . . ?
C30B C29B H29B 120.8 . . ?
C28B C29B H29B 120.8 . . ?
C29B C30B C31B 121.4(5) . . ?
C29B C30B H30B 119.3 . . ?
C31B C30B H30B 119.3 . . ?
C26B C31B C30B 121.1(5) . . ?
C26B C31B H31B 119.4 . . ?
C30B C31B H31B 119.4 . . ?
C16B C32B H32D 109.5 . . ?
C16B C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C16B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C18B C33B C40B 112.7(3) . . ?
C18B C33B C34B 113.7(3) . . ?
C40B C33B C34B 108.9(3) . . ?
C18B C33B H33B 107.1 . . ?
C40B C33B H33B 107.1 . . ?
C34B C33B H33B 107.1 . . ?
C35B C34B C39B 118.2(4) . . ?
C35B C34B C33B 123.6(3) . . ?
C39B C34B C33B 117.8(3) . . ?
C34B C35B C36B 120.7(4) . . ?
C34B C35B H35B 119.7 . . ?
C36B C35B H35B 119.7 . . ?
C37B C36B C35B 120.7(5) . . ?
C37B C36B H36B 119.7 . . ?
C35B C36B H36B 119.7 . . ?
C36B C37B C38B 119.4(4) . . ?
C36B C37B H37B 120.3 . . ?
C38B C37B H37B 120.3 . . ?
C37B C38B C39B 120.2(5) . . ?
C37B C38B H38B 119.9 . . ?
C39B C38B H38B 119.9 . . ?
C34B C39B C38B 120.8(5) . . ?
C34B C39B H39B 119.6 . . ?
C38B C39B H39B 119.6 . . ?
C41B C40B C45B 117.5(3) . . ?
C41B C40B C33B 122.6(3) . . ?
C45B C40B C33B 119.9(3) . . ?
C40B C41B C42B 121.3(4) . . ?
C40B C41B H41B 119.3 . . ?
C42B C41B H41B 119.3 . . ?
C43B C42B C41B 120.4(4) . . ?
C43B C42B H42B 119.8 . . ?
C41B C42B H42B 119.8 . . ?
C42B C43B C44B 119.1(4) . . ?
C42B C43B H43B 120.4 . . ?
C44B C43B H43B 120.4 . . ?
C43B C44B C45B 120.6(4) . . ?
C43B C44B H44B 119.7 . . ?
C45B C44B H44B 119.7 . . ?
C44B C45B C40B 121.0(4) . . ?
C44B C45B H45B 119.5 . . ?
C40B C45B H45B 119.5 . . ?
C47B C46B C51B 118.7(3) . . ?
C47B C46B N2B 120.4(3) . . ?
C51B C46B N2B 121.0(3) . . ?
C48B C47B C46B 119.4(3) . . ?
C48B C47B C52B 119.3(3) . . ?
C46B C47B C52B 121.3(3) . . ?
C49B C48B C47B 122.7(3) . . ?
C49B C48B H48B 118.7 . . ?
C47B C48B H48B 118.7 . . ?
C48B C49B C50B 117.5(3) . . ?
C48B C49B C65B 120.8(3) . . ?
C50B C49B C65B 121.6(3) . . ?
C49B C50B C51B 122.5(3) . . ?
C49B C50B H50B 118.8 . . ?
C51B C50B H50B 118.8 . . ?
C50B C51B C46B 119.2(3) . . ?
C50B C51B C66B 119.8(3) . . ?
C46B C51B C66B 121.0(3) . . ?
C47B C52B C59B 111.5(3) . . ?
C47B C52B C53B 112.9(3) . . ?
C59B C52B C53B 112.6(3) . . ?
C47B C52B H52B 106.4 . . ?
C59B C52B H52B 106.4 . . ?
C53B C52B H52B 106.4 . . ?
C54B C53B C58B 117.7(4) . . ?
C54B C53B C52B 123.3(3) . . ?
C58B C53B C52B 119.0(3) . . ?
C55B C54B C53B 121.5(4) . . ?
C55B C54B H54B 119.3 . . ?
C53B C54B H54B 119.3 . . ?
C56B C55B C54B 120.4(4) . . ?
C56B C55B H55B 119.8 . . ?
C54B C55B H55B 119.8 . . ?
C55B C56B C57B 119.0(4) . . ?
C55B C56B H56B 120.5 . . ?
C57B C56B H56B 120.5 . . ?
C56B C57B C58B 121.0(4) . . ?
C56B C57B H57B 119.5 . . ?
C58B C57B H57B 119.5 . . ?
C57B C58B C53B 120.6(4) . . ?
C57B C58B H58B 119.7 . . ?
C53B C58B H58B 119.7 . . ?
C64B C59B C60B 118.7(4) . . ?
C64B C59B C52B 119.2(3) . . ?
C60B C59B C52B 122.1(4) . . ?
C61B C60B C59B 120.4(5) . . ?
C61B C60B H60B 119.8 . . ?
C59B C60B H60B 119.8 . . ?
C60B C61B C62B 120.1(5) . . ?
C60B C61B H61B 119.9 . . ?
C62B C61B H61B 119.9 . . ?
C63B C62B C61B 119.8(4) . . ?
C63B C62B H62B 120.1 . . ?
C61B C62B H62B 120.1 . . ?
C62B C63B C64B 120.3(5) . . ?
C62B C63B H63B 119.9 . . ?
C64B C63B H63B 119.9 . . ?
C59B C64B C63B 120.5(4) . . ?
C59B C64B H64B 119.7 . . ?
C63B C64B H64B 119.7 . . ?
C49B C65B H65D 109.5 . . ?
C49B C65B H65E 109.5 . . ?
H65D C65B H65E 109.5 . . ?
C49B C65B H65F 109.5 . . ?
H65D C65B H65F 109.5 . . ?
H65E C65B H65F 109.5 . . ?
C51B C66B C73B 112.0(3) . . ?
C51B C66B C67B 114.5(3) . . ?
C73B C66B C67B 112.1(3) . . ?
C51B C66B H66B 105.8 . . ?
C73B C66B H66B 105.8 . . ?
C67B C66B H66B 105.8 . . ?
C72B C67B C68B 117.8(4) . . ?
C72B C67B C66B 121.7(3) . . ?
C68B C67B C66B 120.3(3) . . ?
C69B C68B C67B 120.6(4) . . ?
C69B C68B H68B 119.7 . . ?
C67B C68B H68B 119.7 . . ?
C70B C69B C68B 120.9(4) . . ?
C70B C69B H69B 119.5 . . ?
C68B C69B H69B 119.5 . . ?
C71B C70B C69B 118.7(4) . . ?
C71B C70B H70B 120.6 . . ?
C69B C70B H70B 120.6 . . ?
C70B C71B C72B 121.4(5) . . ?
C70B C71B H71B 119.3 . . ?
C72B C71B H71B 119.3 . . ?
C71B C72B C67B 120.5(4) . . ?
C71B C72B H72B 119.7 . . ?
C67B C72B H72B 119.7 . . ?
C74B C73B C78B 118.2(4) . . ?
C74B C73B C66B 121.6(3) . . ?
C78B C73B C66B 120.2(3) . . ?
C73B C74B C75B 119.8(4) . . ?
C73B C74B H74B 120.1 . . ?
C75B C74B H74B 120.1 . . ?
C76B C75B C74B 121.0(5) . . ?
C76B C75B H75B 119.5 . . ?
C74B C75B H75B 119.5 . . ?
C77B C76B C75B 119.5(4) . . ?
C77B C76B H76B 120.3 . . ?
C75B C76B H76B 120.3 . . ?
C76B C77B C78B 120.7(4) . . ?
C76B C77B H77B 119.7 . . ?
C78B C77B H77B 119.7 . . ?
C77B C78B C73B 120.8(4) . . ?
C77B C78B H78B 119.6 . . ?
C73B C78B H78B 119.6 . . ?
N3B C80B H80D 109.5 . . ?
N3B C80B H80E 109.5 . . ?
H80D C80B H80E 109.5 . . ?
N3B C80B H80F 109.5 . . ?
H80D C80B H80F 109.5 . . ?
H80E C80B H80F 109.5 . . ?
N3B C81B H81D 109.5 . . ?
N3B C81B H81E 109.5 . . ?
H81D C81B H81E 109.5 . . ?
N3B C81B H81F 109.5 . . ?
H81D C81B H81F 109.5 . . ?
H81E C81B H81F 109.5 . . ?
N3B C80' H80G 109.5 . . ?
N3B C80' H80H 109.5 . . ?
H80G C80' H80H 109.5 . . ?
N3B C80' H80I 109.5 . . ?
H80G C80' H80I 109.5 . . ?
H80H C80' H80I 109.5 . . ?
N3B C81' H81G 109.5 . . ?
N3B C81' H81H 109.5 . . ?
H81G C81' H81H 109.5 . . ?
N3B C81' H81I 109.5 . . ?
H81G C81' H81I 109.5 . . ?
H81H C81' H81I 109.5 . . ?
O1B C82B H82G 109.5 . . ?
O1B C82B H82H 109.5 . . ?
H82G C82B H82H 109.5 . . ?
O1B C82B H82I 109.5 . . ?
H82G C82B H82I 109.5 . . ?
H82H C82B H82I 109.5 . . ?
O1B C83B C84B 109.2(7) . . ?
O1B C83B Yb1B 45.3(3) . . ?
C84B C83B Yb1B 83.1(5) . . ?
O1B C83B H83C 109.8 . . ?
C84B C83B H83C 109.8 . . ?
Yb1B C83B H83C 85.7 . . ?
O1B C83B H83D 109.8 . . ?
C84B C83B H83D 109.8 . . ?
Yb1B C83B H83D 155.2 . . ?
H83C C83B H83D 108.3 . . ?
O2B C84B C83B 99.4(6) . . ?
O2B C84B H84C 111.9 . . ?
C83B C84B H84C 111.9 . . ?
O2B C84B H84D 111.9 . . ?
C83B C84B H84D 111.9 . . ?
H84C C84B H84D 109.6 . . ?
O2B C85B H85D 109.5 . . ?
O2B C85B H85E 109.5 . . ?
H85D C85B H85E 109.5 . . ?
O2B C85B H85F 109.5 . . ?
H85D C85B H85F 109.5 . . ?
H85E C85B H85F 109.5 . . ?
O1B C82' H82J 109.5 . . ?
O1B C82' H82K 109.5 . . ?
H82J C82' H82K 109.5 . . ?
O1B C82' H82L 109.5 . . ?
H82J C82' H82L 109.5 . . ?
H82K C82' H82L 109.5 . . ?
O1B C83' C84' 100.3(5) . . ?
O1B C83' H83E 111.7 . . ?
C84' C83' H83E 111.7 . . ?
O1B C83' H83F 111.7 . . ?
C84' C83' H83F 111.7 . . ?
H83E C83' H83F 109.5 . . ?
O2B C84' C83' 109.5(6) . . ?
O2B C84' Yb1B 43.9(3) . . ?
C83' C84' Yb1B 82.0(4) . . ?
O2B C84' H84E 109.8 . . ?
C83' C84' H84E 109.8 . . ?
Yb1B C84' H84E 153.4 . . ?
O2B C84' H84F 109.8 . . ?
C83' C84' H84F 109.8 . . ?
Yb1B C84' H84F 88.8 . . ?
H84E C84' H84F 108.2 . . ?
O2B C85' H85G 109.5 . . ?
O2B C85' H85H 109.5 . . ?
H85G C85' H85H 109.5 . . ?
O2B C85' H85I 109.5 . . ?
H85G C85' H85I 109.5 . . ?
H85H C85' H85I 109.5 . . ?
N1C Yb1C N2C 80.70(9) . . ?
N1C Yb1C O1C 91.99(10) . . ?
N2C Yb1C O1C 116.74(10) . . ?
N1C Yb1C O2C 151.01(10) . . ?
N2C Yb1C O2C 88.68(9) . . ?
O1C Yb1C O2C 68.81(9) . . ?
N1C Yb1C S2C 104.83(7) . . ?
N2C Yb1C S2C 96.56(7) . . ?
O1C Yb1C S2C 144.87(7) . . ?
O2C Yb1C S2C 103.12(7) . . ?
N1C Yb1C S1C 114.82(7) . . ?
N2C Yb1C S1C 158.24(7) . . ?
O1C Yb1C S1C 79.41(7) . . ?
O2C Yb1C S1C 83.81(7) . . ?
S2C Yb1C S1C 65.58(3) . . ?
N1C Yb1C C1C 27.18(9) . . ?
N2C Yb1C C1C 54.34(9) . . ?
O1C Yb1C C1C 108.85(9) . . ?
O2C Yb1C C1C 138.66(9) . . ?
S2C Yb1C C1C 99.29(6) . . ?
S1C Yb1C C1C 137.38(6) . . ?
N1C Yb1C C2C 54.34(9) . . ?
N2C Yb1C C2C 27.04(9) . . ?
O1C Yb1C C2C 117.81(9) . . ?
O2C Yb1C C2C 114.69(9) . . ?
S2C Yb1C C2C 96.86(6) . . ?
S1C Yb1C C2C 157.75(6) . . ?
C1C Yb1C C2C 27.45(8) . . ?
N1C Yb1C C79C 109.08(9) . . ?
N2C Yb1C C79C 129.68(9) . . ?
O1C Yb1C C79C 112.19(10) . . ?
O2C Yb1C C79C 98.49(9) . . ?
S2C Yb1C C79C 33.23(7) . . ?
S1C Yb1C C79C 32.94(7) . . ?
C1C Yb1C C79C 118.63(9) . . ?
C2C Yb1C C79C 126.96(9) . . ?
C79C S1C Yb1C 85.43(12) . . ?
C79C S2C Yb1C 88.30(12) . . ?
C82C O1C C83C 114.9(3) . . ?
C82C O1C Yb1C 124.5(2) . . ?
C83C O1C Yb1C 114.6(2) . . ?
C84C O2C C85C 111.6(3) . . ?
C84C O2C Yb1C 116.8(2) . . ?
C85C O2C Yb1C 118.9(3) . . ?
C1C N1C C13C 114.9(3) . . ?
C1C N1C Yb1C 107.28(19) . . ?
C13C N1C Yb1C 137.8(2) . . ?
C2C N2C C46C 114.8(2) . . ?
C2C N2C Yb1C 107.17(19) . . ?
C46C N2C Yb1C 137.7(2) . . ?
C79C N3C C81C 122.7(3) . . ?
C79C N3C C80C 122.0(3) . . ?
C81C N3C C80C 115.3(3) . . ?
C2C C1C N1C 121.4(3) . . ?
C2C C1C C5C 108.8(3) . . ?
N1C C1C C5C 129.8(3) . . ?
C2C C1C Yb1C 76.74(17) . . ?
N1C C1C Yb1C 45.54(14) . . ?
C5C C1C Yb1C 168.3(2) . . ?
C1C C2C N2C 121.1(3) . . ?
C1C C2C C3C 108.2(3) . . ?
N2C C2C C3C 130.6(3) . . ?
C1C C2C Yb1C 75.81(17) . . ?
N2C C2C Yb1C 45.79(14) . . ?
C3C C2C Yb1C 172.5(2) . . ?
C12C C3C C4C 117.1(3) . . ?
C12C C3C C2C 136.7(3) . . ?
C4C C3C C2C 106.2(3) . . ?
C9C C4C C5C 124.0(3) . . ?
C9C C4C C3C 125.2(3) . . ?
C5C C4C C3C 110.7(3) . . ?
C6C C5C C4C 117.6(3) . . ?
C6C C5C C1C 136.4(3) . . ?
C4C C5C C1C 105.9(3) . . ?
C5C C6C C7C 119.0(3) . . ?
C5C C6C H6CA 120.5 . . ?
C7C C6C H6CA 120.5 . . ?
C8C C7C C6C 122.5(3) . . ?
C8C C7C H7CA 118.7 . . ?
C6C C7C H7CA 118.7 . . ?
C7C C8C C9C 120.1(3) . . ?
C7C C8C H8CA 119.9 . . ?
C9C C8C H8CA 119.9 . . ?
C4C C9C C8C 116.7(3) . . ?
C4C C9C C10C 116.1(3) . . ?
C8C C9C C10C 127.2(3) . . ?
C11C C10C C9C 119.4(3) . . ?
C11C C10C H10C 120.3 . . ?
C9C C10C H10C 120.3 . . ?
C10C C11C C12C 123.6(3) . . ?
C10C C11C H11C 118.2 . . ?
C12C C11C H11C 118.2 . . ?
C3C C12C C11C 118.6(3) . . ?
C3C C12C H12C 120.7 . . ?
C11C C12C H12C 120.7 . . ?
C14C C13C C18C 118.8(3) . . ?
C14C C13C N1C 121.4(3) . . ?
C18C C13C N1C 119.7(3) . . ?
C15C C14C C13C 118.9(3) . . ?
C15C C14C C19C 119.4(3) . . ?
C13C C14C C19C 121.6(3) . . ?
C16C C15C C14C 122.8(3) . . ?
C16C C15C H15C 118.6 . . ?
C14C C15C H15C 118.6 . . ?
C17C C16C C15C 117.5(3) . . ?
C17C C16C C32C 120.8(3) . . ?
C15C C16C C32C 121.7(3) . . ?
C16C C17C C18C 122.3(3) . . ?
C16C C17C H17C 118.9 . . ?
C18C C17C H17C 118.9 . . ?
C17C C18C C13C 119.5(3) . . ?
C17C C18C C33C 119.4(3) . . ?
C13C C18C C33C 120.8(3) . . ?
C14C C19C C26C 113.0(3) . . ?
C14C C19C C20C 113.0(3) . . ?
C26C C19C C20C 109.6(3) . . ?
C14C C19C H19C 106.9 . . ?
C26C C19C H19C 106.9 . . ?
C20C C19C H19C 106.9 . . ?
C25C C20C C21C 118.4(4) . . ?
C25C C20C C19C 123.2(3) . . ?
C21C C20C C19C 118.1(3) . . ?
C20C C21C C22C 120.8(4) . . ?
C20C C21C H21C 119.6 . . ?
C22C C21C H21C 119.6 . . ?
C23C C22C C21C 120.0(4) . . ?
C23C C22C H22C 120.0 . . ?
C21C C22C H22C 120.0 . . ?
C22C C23C C24C 119.8(4) . . ?
C22C C23C H23C 120.1 . . ?
C24C C23C H23C 120.1 . . ?
C23C C24C C25C 120.4(4) . . ?
C23C C24C H24C 119.8 . . ?
C25C C24C H24C 119.8 . . ?
C20C C25C C24C 120.5(4) . . ?
C20C C25C H25C 119.8 . . ?
C24C C25C H25C 119.8 . . ?
C27C C26C C31C 117.5(3) . . ?
C27C C26C C19C 120.0(3) . . ?
C31C C26C C19C 122.4(3) . . ?
C26C C27C C28C 121.3(4) . . ?
C26C C27C H27C 119.3 . . ?
C28C C27C H27C 119.3 . . ?
C29C C28C C27C 120.3(4) . . ?
C29C C28C H28C 119.8 . . ?
C27C C28C H28C 119.8 . . ?
C30C C29C C28C 118.8(4) . . ?
C30C C29C H29C 120.6 . . ?
C28C C29C H29C 120.6 . . ?
C29C C30C C31C 121.0(4) . . ?
C29C C30C H30C 119.5 . . ?
C31C C30C H30C 119.5 . . ?
C26C C31C C30C 121.0(4) . . ?
C26C C31C H31C 119.5 . . ?
C30C C31C H31C 119.5 . . ?
C16C C32C H32G 109.5 . . ?
C16C C32C H32H 109.5 . . ?
H32G C32C H32H 109.5 . . ?
C16C C32C H32I 109.5 . . ?
H32G C32C H32I 109.5 . . ?
H32H C32C H32I 109.5 . . ?
C40C C33C C18C 111.7(3) . . ?
C40C C33C C34C 112.8(3) . . ?
C18C C33C C34C 112.4(3) . . ?
C40C C33C H33C 106.5 . . ?
C18C C33C H33C 106.5 . . ?
C34C C33C H33C 106.5 . . ?
C39C C34C C35C 116.9(4) . . ?
C39C C34C C33C 123.3(3) . . ?
C35C C34C C33C 119.7(3) . . ?
C36C C35C C34C 121.3(4) . . ?
C36C C35C H35C 119.4 . . ?
C34C C35C H35C 119.4 . . ?
C37C C36C C35C 120.9(4) . . ?
C37C C36C H36C 119.5 . . ?
C35C C36C H36C 119.5 . . ?
C38C C37C C36C 118.5(4) . . ?
C38C C37C H37C 120.8 . . ?
C36C C37C H37C 120.8 . . ?
C37C C38C C39C 120.9(4) . . ?
C37C C38C H38C 119.6 . . ?
C39C C38C H38C 119.6 . . ?
C34C C39C C38C 121.5(4) . . ?
C34C C39C H39C 119.2 . . ?
C38C C39C H39C 119.2 . . ?
C41C C40C C45C 117.6(4) . . ?
C41C C40C C33C 119.8(3) . . ?
C45C C40C C33C 122.5(3) . . ?
C40C C41C C42C 121.0(4) . . ?
C40C C41C H41C 119.5 . . ?
C42C C41C H41C 119.5 . . ?
C43C C42C C41C 120.7(5) . . ?
C43C C42C H42C 119.6 . . ?
C41C C42C H42C 119.6 . . ?
C44C C43C C42C 118.8(4) . . ?
C44C C43C H43C 120.6 . . ?
C42C C43C H43C 120.6 . . ?
C43C C44C C45C 121.0(4) . . ?
C43C C44C H44C 119.5 . . ?
C45C C44C H44C 119.5 . . ?
C40C C45C C44C 120.9(4) . . ?
C40C C45C H45C 119.6 . . ?
C44C C45C H45C 119.6 . . ?
C47C C46C C51C 118.2(3) . . ?
C47C C46C N2C 120.2(3) . . ?
C51C C46C N2C 121.6(3) . . ?
C48C C47C C46C 120.0(3) . . ?
C48C C47C C52C 119.2(3) . . ?
C46C C47C C52C 120.8(3) . . ?
C49C C48C C47C 122.4(3) . . ?
C49C C48C H48C 118.8 . . ?
C47C C48C H48C 118.8 . . ?
C48C C49C C50C 117.7(3) . . ?
C48C C49C C65C 120.8(4) . . ?
C50C C49C C65C 121.5(3) . . ?
C49C C50C C51C 122.1(3) . . ?
C49C C50C H50C 118.9 . . ?
C51C C50C H50C 118.9 . . ?
C50C C51C C46C 119.6(3) . . ?
C50C C51C C66C 119.5(3) . . ?
C46C C51C C66C 120.9(3) . . ?
C59C C52C C47C 111.4(3) . . ?
C59C C52C C53C 114.4(3) . . ?
C47C C52C C53C 112.5(3) . . ?
C59C C52C H52C 105.9 . . ?
C47C C52C H52C 105.9 . . ?
C53C C52C H52C 105.9 . . ?
C54C C53C C58C 117.8(4) . . ?
C54C C53C C52C 121.8(3) . . ?
C58C C53C C52C 120.2(3) . . ?
C53C C54C C55C 121.4(4) . . ?
C53C C54C H54C 119.3 . . ?
C55C C54C H54C 119.3 . . ?
C54C C55C C56C 119.9(4) . . ?
C54C C55C H55C 120.0 . . ?
C56C C55C H55C 120.0 . . ?
C57C C56C C55C 118.8(4) . . ?
C57C C56C H56C 120.6 . . ?
C55C C56C H56C 120.6 . . ?
C58C C57C C56C 120.9(4) . . ?
C58C C57C H57C 119.5 . . ?
C56C C57C H57C 119.5 . . ?
C57C C58C C53C 121.1(4) . . ?
C57C C58C H58C 119.5 . . ?
C53C C58C H58C 119.5 . . ?
C60C C59C C64C 118.7(4) . . ?
C60C C59C C52C 122.6(4) . . ?
C64C C59C C52C 118.7(4) . . ?
C59C C60C C61C 120.0(6) . . ?
C59C C60C H60C 120.0 . . ?
C61C C60C H60C 120.0 . . ?
C62C C61C C60C 119.8(6) . . ?
C62C C61C H61C 120.1 . . ?
C60C C61C H61C 120.1 . . ?
C63C C62C C61C 120.6(5) . . ?
C63C C62C H62C 119.7 . . ?
C61C C62C H62C 119.7 . . ?
C62C C63C C64C 119.8(6) . . ?
C62C C63C H63C 120.1 . . ?
C64C C63C H63C 120.1 . . ?
C63C C64C C59C 121.0(5) . . ?
C63C C64C H64C 119.5 . . ?
C59C C64C H64C 119.5 . . ?
C49C C65C H65G 109.5 . . ?
C49C C65C H65H 109.5 . . ?
H65G C65C H65H 109.5 . . ?
C49C C65C H65I 109.5 . . ?
H65G C65C H65I 109.5 . . ?
H65H C65C H65I 109.5 . . ?
C73C C66C C51C 112.1(3) . . ?
C73C C66C C67C 112.1(3) . . ?
C51C C66C C67C 114.8(3) . . ?
C73C C66C H66C 105.6 . . ?
C51C C66C H66C 105.6 . . ?
C67C C66C H66C 105.6 . . ?
C72C C67C C68C 117.3(4) . . ?
C72C C67C C66C 123.4(3) . . ?
C68C C67C C66C 119.1(3) . . ?
C67C C68C C69C 121.8(4) . . ?
C67C C68C H68C 119.1 . . ?
C69C C68C H68C 119.1 . . ?
C70C C69C C68C 120.3(5) . . ?
C70C C69C H69C 119.9 . . ?
C68C C69C H69C 119.9 . . ?
C71C C70C C69C 118.5(4) . . ?
C71C C70C H70C 120.7 . . ?
C69C C70C H70C 120.7 . . ?
C70C C71C C72C 121.3(5) . . ?
C70C C71C H71C 119.3 . . ?
C72C C71C H71C 119.3 . . ?
C67C C72C C71C 120.8(4) . . ?
C67C C72C H72C 119.6 . . ?
C71C C72C H72C 119.6 . . ?
C74C C73C C78C 118.7(4) . . ?
C74C C73C C66C 122.4(4) . . ?
C78C C73C C66C 119.0(4) . . ?
C73C C74C C75C 120.7(5) . . ?
C73C C74C H74C 119.7 . . ?
C75C C74C H74C 119.7 . . ?
C76C C75C C74C 119.4(5) . . ?
C76C C75C H75C 120.3 . . ?
C74C C75C H75C 120.3 . . ?
C77C C76C C75C 120.2(5) . . ?
C77C C76C H76C 119.9 . . ?
C75C C76C H76C 119.9 . . ?
C76C C77C C78C 120.8(5) . . ?
C76C C77C H77C 119.6 . . ?
C78C C77C H77C 119.6 . . ?
C77C C78C C73C 120.3(5) . . ?
C77C C78C H78C 119.9 . . ?
C73C C78C H78C 119.9 . . ?
N3C C79C S1C 121.5(3) . . ?
N3C C79C S2C 120.0(3) . . ?
S1C C79C S2C 118.5(2) . . ?
N3C C79C Yb1C 167.3(3) . . ?
S1C C79C Yb1C 61.63(11) . . ?
S2C C79C Yb1C 58.47(10) . . ?
N3C C80C H80J 109.5 . . ?
N3C C80C H80K 109.5 . . ?
H80J C80C H80K 109.5 . . ?
N3C C80C H80L 109.5 . . ?
H80J C80C H80L 109.5 . . ?
H80K C80C H80L 109.5 . . ?
N3C C81C H81J 109.5 . . ?
N3C C81C H81K 109.5 . . ?
H81J C81C H81K 109.5 . . ?
N3C C81C H81L 109.5 . . ?
H81J C81C H81L 109.5 . . ?
H81K C81C H81L 109.5 . . ?
O1C C82C H82M 109.5 . . ?
O1C C82C H82N 109.5 . . ?
H82M C82C H82N 109.5 . . ?
O1C C82C H82O 109.5 . . ?
H82M C82C H82O 109.5 . . ?
H82N C82C H82O 109.5 . . ?
O1C C83C C84C 109.3(3) . . ?
O1C C83C H83G 109.8 . . ?
C84C C83C H83G 109.8 . . ?
O1C C83C H83H 109.8 . . ?
C84C C83C H83H 109.8 . . ?
H83G C83C H83H 108.3 . . ?
O2C C84C C83C 106.1(3) . . ?
O2C C84C H84G 110.5 . . ?
C83C C84C H84G 110.5 . . ?
O2C C84C H84H 110.5 . . ?
C83C C84C H84H 110.5 . . ?
H84G C84C H84H 108.7 . . ?
O2C C85C H85J 109.5 . . ?
O2C C85C H85K 109.5 . . ?
H85J C85C H85K 109.5 . . ?
O2C C85C H85L 109.5 . . ?
H85J C85C H85L 109.5 . . ?
H85K C85C H85L 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1A N2A 2.405(3) . ?
Yb1A N1A 2.422(3) . ?
Yb1A O1A 2.424(3) . ?
Yb1A O2A 2.493(3) . ?
Yb1A S1A 2.8032(10) . ?
Yb1A S2A 2.8726(11) . ?
Yb1A C2A 3.150(3) . ?
Yb1A C1A 3.155(3) . ?
S1A C79A 1.718(4) . ?
S2A C79A 1.719(4) . ?
O1A C83A 1.421(6) . ?
O1A C82A 1.449(11) . ?
O1A C82" 1.456(12) . ?
O2A C85A 1.418(5) . ?
O2A C84A 1.428(5) . ?
N2A C2A 1.343(4) . ?
N2A C46A 1.427(4) . ?
N1A C1A 1.343(4) . ?
N1A C13A 1.432(4) . ?
N3A C79A 1.328(5) . ?
N3A C81A 1.457(6) . ?
N3A C80A 1.463(6) . ?
C1A C2A 1.445(4) . ?
C1A C5A 1.472(4) . ?
C2A C3A 1.479(5) . ?
C3A C12A 1.372(5) . ?
C3A C4A 1.419(4) . ?
C4A C9A 1.392(5) . ?
C4A C5A 1.419(4) . ?
C5A C6A 1.383(4) . ?
C6A C7A 1.421(5) . ?
C6A H6AA 0.9500 . ?
C7A C8A 1.365(5) . ?
C7A H7AA 0.9500 . ?
C8A C9A 1.423(5) . ?
C8A H8AA 0.9500 . ?
C9A C10A 1.418(5) . ?
C10A C11A 1.375(6) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.411(5) . ?
C11A H11A 0.9500 . ?
C12A H12A 0.9500 . ?
C13A C18A 1.413(4) . ?
C13A C14A 1.416(4) . ?
C14A C15A 1.395(4) . ?
C14A C19A 1.520(4) . ?
C15A C16A 1.380(5) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.389(5) . ?
C16A C32A 1.503(4) . ?
C17A C18A 1.396(4) . ?
C17A H17A 0.9500 . ?
C18A C33A 1.523(4) . ?
C19A C26A 1.520(5) . ?
C19A C20A 1.524(5) . ?
C19A H19A 1.0000 . ?
C20A C25A 1.380(6) . ?
C20A C21A 1.388(5) . ?
C21A C22A 1.394(6) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.368(8) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.366(8) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.384(6) . ?
C24A H24A 0.9500 . ?
C25A H25A 0.9500 . ?
C26A C27A 1.382(5) . ?
C26A C31A 1.383(6) . ?
C27A C28A 1.399(7) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.363(8) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.358(7) . ?
C29A H29A 0.9500 . ?
C30A C31A 1.386(6) . ?
C30A H30A 0.9500 . ?
C31A H31A 0.9500 . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C33A C34A 1.520(5) . ?
C33A C40A 1.533(5) . ?
C33A H33A 1.0000 . ?
C34A C35A 1.380(6) . ?
C34A C39A 1.395(5) . ?
C35A C36A 1.387(6) . ?
C35A H35A 0.9500 . ?
C36A C37A 1.376(8) . ?
C36A H36A 0.9500 . ?
C37A C38A 1.368(8) . ?
C37A H37A 0.9500 . ?
C38A C39A 1.392(6) . ?
C38A H38A 0.9500 . ?
C39A H39A 0.9500 . ?
C40A C41A 1.385(5) . ?
C40A C45A 1.389(5) . ?
C41A C42A 1.391(5) . ?
C41A H41A 0.9500 . ?
C42A C43A 1.376(7) . ?
C42A H42A 0.9500 . ?
C43A C44A 1.378(7) . ?
C43A H43A 0.9500 . ?
C44A C45A 1.393(6) . ?
C44A H44A 0.9500 . ?
C45A H45A 0.9500 . ?
C46A C47A 1.406(5) . ?
C46A C51A 1.411(5) . ?
C47A C48A 1.398(4) . ?
C47A C52A 1.522(4) . ?
C48A C49A 1.380(5) . ?
C48A H48A 0.9500 . ?
C49A C50A 1.390(5) . ?
C49A C65A 1.506(5) . ?
C50A C51A 1.393(4) . ?
C50A H50A 0.9500 . ?
C51A C66A 1.517(5) . ?
C52A C59A 1.537(5) . ?
C52A C53A 1.538(5) . ?
C52A H52A 1.0000 . ?
C53A C58A 1.370(6) . ?
C53A C54A 1.383(6) . ?
C54A C55A 1.384(6) . ?
C54A H54A 0.9500 . ?
C55A C56A 1.368(7) . ?
C55A H55A 0.9500 . ?
C56A C57A 1.342(7) . ?
C56A H56A 0.9500 . ?
C57A C58A 1.399(7) . ?
C57A H57A 0.9500 . ?
C58A H58A 0.9500 . ?
C59A C60A 1.361(6) . ?
C59A C64A 1.375(6) . ?
C60A C61A 1.391(7) . ?
C60A H60A 0.9500 . ?
C61A C62A 1.344(8) . ?
C61A H61A 0.9500 . ?
C62A C63A 1.369(8) . ?
C62A H62A 0.9500 . ?
C63A C64A 1.385(7) . ?
C63A H63A 0.9500 . ?
C64A H64A 0.9500 . ?
C65A H65A 0.9800 . ?
C65A H65B 0.9800 . ?
C65A H65C 0.9800 . ?
C66A C73A 1.522(5) . ?
C66A C67A 1.525(5) . ?
C66A H66A 1.0000 . ?
C67A C72A 1.383(6) . ?
C67A C68A 1.395(6) . ?
C68A C69A 1.384(7) . ?
C68A H68A 0.9500 . ?
C69A C70A 1.381(8) . ?
C69A H69A 0.9500 . ?
C70A C71A 1.362(8) . ?
C70A H70A 0.9500 . ?
C71A C72A 1.402(7) . ?
C71A H71A 0.9500 . ?
C72A H72A 0.9500 . ?
C73A C74A 1.380(6) . ?
C73A C78A 1.385(5) . ?
C74A C75A 1.396(6) . ?
C74A H74A 0.9500 . ?
C75A C76A 1.366(7) . ?
C75A H75A 0.9500 . ?
C76A C77A 1.370(7) . ?
C76A H76A 0.9500 . ?
C77A C78A 1.389(6) . ?
C77A H77A 0.9500 . ?
C78A H78A 0.9500 . ?
C80A H80A 0.9800 . ?
C80A H80B 0.9800 . ?
C80A H80C 0.9800 . ?
C81A H81A 0.9800 . ?
C81A H81B 0.9800 . ?
C81A H81C 0.9800 . ?
C82A H82A 0.9800 . ?
C82A H82B 0.9800 . ?
C82A H82C 0.9800 . ?
C82" H82D 0.9800 . ?
C82" H82E 0.9800 . ?
C82" H82F 0.9800 . ?
C83A C84A 1.480(7) . ?
C83A H83A 0.9900 . ?
C83A H83B 0.9900 . ?
C84A H84A 0.9900 . ?
C84A H84B 0.9900 . ?
C85A H85A 0.9800 . ?
C85A H85B 0.9800 . ?
C85A H85C 0.9800 . ?
Yb1B N1B 2.222(3) . ?
Yb1B N2B 2.242(3) . ?
Yb1B O2B 2.375(3) . ?
Yb1B O1B 2.400(3) . ?
Yb1B S2B 2.7037(11) . ?
Yb1B S1B 2.7822(11) . ?
Yb1B C1B 2.969(3) . ?
Yb1B C2B 2.980(3) . ?
Yb1B C79B 3.187(4) . ?
Yb1B C83B 3.191(9) . ?
Yb1B C84' 3.206(7) . ?
S1B C79B 1.709(4) . ?
S2B C79B 1.713(4) . ?
O1B C83' 1.430(7) . ?
O1B C82B 1.434(7) . ?
O1B C82' 1.439(7) . ?
O1B C83B 1.465(8) . ?
O2B C85' 1.414(6) . ?
O2B C84B 1.464(8) . ?
O2B C84' 1.475(7) . ?
O2B C85B 1.477(7) . ?
N1B C1B 1.401(4) . ?
N1B C13B 1.427(4) . ?
N2B C2B 1.388(4) . ?
N2B C46B 1.430(4) . ?
N3B C79B 1.319(5) . ?
N3B C80' 1.45(9) . ?
N3B C81B 1.47(4) . ?
N3B C80B 1.48(10) . ?
N3B C81' 1.49(4) . ?
C1B C2B 1.403(4) . ?
C1B C5B 1.472(4) . ?
C2B C3B 1.476(4) . ?
C3B C12B 1.385(4) . ?
C3B C4B 1.424(4) . ?
C4B C9B 1.382(5) . ?
C4B C5B 1.425(4) . ?
C5B C6B 1.372(4) . ?
C6B C7B 1.422(5) . ?
C6B H6BA 0.9500 . ?
C7B C8B 1.369(5) . ?
C7B H7BA 0.9500 . ?
C8B C9B 1.429(5) . ?
C8B H8BA 0.9500 . ?
C9B C10B 1.427(5) . ?
C10B C11B 1.362(5) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.421(5) . ?
C11B H11B 0.9500 . ?
C12B H12B 0.9500 . ?
C13B C14B 1.412(4) . ?
C13B C18B 1.413(4) . ?
C14B C15B 1.396(4) . ?
C14B C19B 1.528(5) . ?
C15B C16B 1.387(5) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.388(5) . ?
C16B C32B 1.513(5) . ?
C17B C18B 1.395(4) . ?
C17B H17B 0.9500 . ?
C18B C33B 1.516(5) . ?
C19B C20B 1.524(5) . ?
C19B C26B 1.529(5) . ?
C19B H19B 1.0000 . ?
C20B C21B 1.387(5) . ?
C20B C25B 1.389(6) . ?
C21B C22B 1.392(6) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.362(7) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.373(7) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.389(6) . ?
C24B H24B 0.9500 . ?
C25B H25B 0.9500 . ?
C26B C31B 1.375(6) . ?
C26B C27B 1.383(5) . ?
C27B C28B 1.400(6) . ?
C27B H27B 0.9500 . ?
C28B C29B 1.366(8) . ?
C28B H28B 0.9500 . ?
C29B C30B 1.353(8) . ?
C29B H29B 0.9500 . ?
C30B C31B 1.381(7) . ?
C30B H30B 0.9500 . ?
C31B H31B 0.9500 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C33B C40B 1.531(4) . ?
C33B C34B 1.535(5) . ?
C33B H33B 1.0000 . ?
C34B C35B 1.380(6) . ?
C34B C39B 1.387(5) . ?
C35B C36B 1.398(6) . ?
C35B H35B 0.9500 . ?
C36B C37B 1.363(8) . ?
C36B H36B 0.9500 . ?
C37B C38B 1.379(8) . ?
C37B H37B 0.9500 . ?
C38B C39B 1.393(6) . ?
C38B H38B 0.9500 . ?
C39B H39B 0.9500 . ?
C40B C41B 1.385(5) . ?
C40B C45B 1.390(5) . ?
C41B C42B 1.390(5) . ?
C41B H41B 0.9500 . ?
C42B C43B 1.374(7) . ?
C42B H42B 0.9500 . ?
C43B C44B 1.375(7) . ?
C43B H43B 0.9500 . ?
C44B C45B 1.389(6) . ?
C44B H44B 0.9500 . ?
C45B H45B 0.9500 . ?
C46B C47B 1.411(5) . ?
C46B C51B 1.416(4) . ?
C47B C48B 1.390(5) . ?
C47B C52B 1.522(5) . ?
C48B C49B 1.384(5) . ?
C48B H48B 0.9500 . ?
C49B C50B 1.384(5) . ?
C49B C65B 1.511(5) . ?
C50B C51B 1.395(4) . ?
C50B H50B 0.9500 . ?
C51B C66B 1.521(5) . ?
C52B C59B 1.525(5) . ?
C52B C53B 1.540(5) . ?
C52B H52B 1.0000 . ?
C53B C54B 1.387(5) . ?
C53B C58B 1.396(5) . ?
C54B C55B 1.386(5) . ?
C54B H54B 0.9500 . ?
C55B C56B 1.378(6) . ?
C55B H55B 0.9500 . ?
C56B C57B 1.378(7) . ?
C56B H56B 0.9500 . ?
C57B C58B 1.388(6) . ?
C57B H57B 0.9500 . ?
C58B H58B 0.9500 . ?
C59B C64B 1.390(6) . ?
C59B C60B 1.396(6) . ?
C60B C61B 1.389(6) . ?
C60B H60B 0.9500 . ?
C61B C62B 1.390(8) . ?
C61B H61B 0.9500 . ?
C62B C63B 1.373(8) . ?
C62B H62B 0.9500 . ?
C63B C64B 1.395(6) . ?
C63B H63B 0.9500 . ?
C64B H64B 0.9500 . ?
C65B H65D 0.9800 . ?
C65B H65E 0.9800 . ?
C65B H65F 0.9800 . ?
C66B C73B 1.524(5) . ?
C66B C67B 1.529(5) . ?
C66B H66B 1.0000 . ?
C67B C72B 1.389(5) . ?
C67B C68B 1.391(5) . ?
C68B C69B 1.389(6) . ?
C68B H68B 0.9500 . ?
C69B C70B 1.370(7) . ?
C69B H69B 0.9500 . ?
C70B C71B 1.367(7) . ?
C70B H70B 0.9500 . ?
C71B C72B 1.382(6) . ?
C71B H71B 0.9500 . ?
C72B H72B 0.9500 . ?
C73B C74B 1.389(5) . ?
C73B C78B 1.390(5) . ?
C74B C75B 1.397(6) . ?
C74B H74B 0.9500 . ?
C75B C76B 1.368(7) . ?
C75B H75B 0.9500 . ?
C76B C77B 1.363(7) . ?
C76B H76B 0.9500 . ?
C77B C78B 1.383(6) . ?
C77B H77B 0.9500 . ?
C78B H78B 0.9500 . ?
C80B H80D 0.9800 . ?
C80B H80E 0.9800 . ?
C80B H80F 0.9800 . ?
C81B H81D 0.9800 . ?
C81B H81E 0.9800 . ?
C81B H81F 0.9800 . ?
C80' H80G 0.9800 . ?
C80' H80H 0.9800 . ?
C80' H80I 0.9800 . ?
C81' H81G 0.9800 . ?
C81' H81H 0.9800 . ?
C81' H81I 0.9800 . ?
C82B H82G 0.9800 . ?
C82B H82H 0.9800 . ?
C82B H82I 0.9800 . ?
C83B C84B 1.532(5) . ?
C83B H83C 0.9900 . ?
C83B H83D 0.9900 . ?
C84B H84C 0.9900 . ?
C84B H84D 0.9900 . ?
C85B H85D 0.9800 . ?
C85B H85E 0.9800 . ?
C85B H85F 0.9800 . ?
C82' H82J 0.9800 . ?
C82' H82K 0.9800 . ?
C82' H82L 0.9800 . ?
C83' C84' 1.530(5) . ?
C83' H83E 0.9900 . ?
C83' H83F 0.9900 . ?
C84' H84E 0.9900 . ?
C84' H84F 0.9900 . ?
C85' H85G 0.9800 . ?
C85' H85H 0.9800 . ?
C85' H85I 0.9800 . ?
Yb1C N1C 2.198(3) . ?
Yb1C N2C 2.215(3) . ?
Yb1C O1C 2.360(3) . ?
Yb1C O2C 2.370(2) . ?
Yb1C S2C 2.6830(9) . ?
Yb1C S1C 2.7772(9) . ?
Yb1C C1C 2.940(3) . ?
Yb1C C2C 2.952(3) . ?
Yb1C C79C 3.146(3) . ?
S1C C79C 1.716(4) . ?
S2C C79C 1.725(4) . ?
O1C C82C 1.432(5) . ?
O1C C83C 1.446(5) . ?
O2C C84C 1.435(5) . ?
O2C C85C 1.435(5) . ?
N1C C1C 1.407(4) . ?
N1C C13C 1.428(4) . ?
N2C C2C 1.404(4) . ?
N2C C46C 1.432(4) . ?
N3C C79C 1.318(4) . ?
N3C C81C 1.457(5) . ?
N3C C80C 1.465(5) . ?
C1C C2C 1.398(4) . ?
C1C C5C 1.472(4) . ?
C2C C3C 1.473(4) . ?
C3C C12C 1.384(4) . ?
C3C C4C 1.421(4) . ?
C4C C9C 1.390(5) . ?
C4C C5C 1.418(4) . ?
C5C C6C 1.383(4) . ?
C6C C7C 1.417(5) . ?
C6C H6CA 0.9500 . ?
C7C C8C 1.366(5) . ?
C7C H7CA 0.9500 . ?
C8C C9C 1.418(5) . ?
C8C H8CA 0.9500 . ?
C9C C10C 1.427(5) . ?
C10C C11C 1.370(5) . ?
C10C H10C 0.9500 . ?
C11C C12C 1.420(5) . ?
C11C H11C 0.9500 . ?
C12C H12C 0.9500 . ?
C13C C14C 1.413(4) . ?
C13C C18C 1.414(4) . ?
C14C C15C 1.396(4) . ?
C14C C19C 1.526(4) . ?
C15C C16C 1.386(5) . ?
C15C H15C 0.9500 . ?
C16C C17C 1.385(5) . ?
C16C C32C 1.517(5) . ?
C17C C18C 1.397(4) . ?
C17C H17C 0.9500 . ?
C18C C33C 1.527(5) . ?
C19C C26C 1.530(4) . ?
C19C C20C 1.531(5) . ?
C19C H19C 1.0000 . ?
C20C C25C 1.388(5) . ?
C20C C21C 1.389(5) . ?
C21C C22C 1.393(6) . ?
C21C H21C 0.9500 . ?
C22C C23C 1.375(7) . ?
C22C H22C 0.9500 . ?
C23C C24C 1.376(7) . ?
C23C H23C 0.9500 . ?
C24C C25C 1.393(6) . ?
C24C H24C 0.9500 . ?
C25C H25C 0.9500 . ?
C26C C27C 1.382(5) . ?
C26C C31C 1.386(5) . ?
C27C C28C 1.395(6) . ?
C27C H27C 0.9500 . ?
C28C C29C 1.373(7) . ?
C28C H28C 0.9500 . ?
C29C C30C 1.372(7) . ?
C29C H29C 0.9500 . ?
C30C C31C 1.388(5) . ?
C30C H30C 0.9500 . ?
C31C H31C 0.9500 . ?
C32C H32G 0.9800 . ?
C32C H32H 0.9800 . ?
C32C H32I 0.9800 . ?
C33C C40C 1.522(5) . ?
C33C C34C 1.528(5) . ?
C33C H33C 1.0000 . ?
C34C C39C 1.382(5) . ?
C34C C35C 1.397(5) . ?
C35C C36C 1.383(5) . ?
C35C H35C 0.9500 . ?
C36C C37C 1.375(7) . ?
C36C H36C 0.9500 . ?
C37C C38C 1.374(7) . ?
C37C H37C 0.9500 . ?
C38C C39C 1.387(6) . ?
C38C H38C 0.9500 . ?
C39C H39C 0.9500 . ?
C40C C41C 1.376(6) . ?
C40C C45C 1.387(6) . ?
C41C C42C 1.398(6) . ?
C41C H41C 0.9500 . ?
C42C C43C 1.368(7) . ?
C42C H42C 0.9500 . ?
C43C C44C 1.365(7) . ?
C43C H43C 0.9500 . ?
C44C C45C 1.391(6) . ?
C44C H44C 0.9500 . ?
C45C H45C 0.9500 . ?
C46C C47C 1.409(4) . ?
C46C C51C 1.415(4) . ?
C47C C48C 1.393(5) . ?
C47C C52C 1.519(5) . ?
C48C C49C 1.378(5) . ?
C48C H48C 0.9500 . ?
C49C C50C 1.391(5) . ?
C49C C65C 1.509(5) . ?
C50C C51C 1.395(4) . ?
C50C H50C 0.9500 . ?
C51C C66C 1.526(5) . ?
C52C C59C 1.518(5) . ?
C52C C53C 1.527(5) . ?
C52C H52C 1.0000 . ?
C53C C54C 1.387(5) . ?
C53C C58C 1.395(5) . ?
C54C C55C 1.387(6) . ?
C54C H54C 0.9500 . ?
C55C C56C 1.395(7) . ?
C55C H55C 0.9500 . ?
C56C C57C 1.380(7) . ?
C56C H56C 0.9500 . ?
C57C C58C 1.377(6) . ?
C57C H57C 0.9500 . ?
C58C H58C 0.9500 . ?
C59C C60C 1.387(6) . ?
C59C C64C 1.404(7) . ?
C60C C61C 1.406(7) . ?
C60C H60C 0.9500 . ?
C61C C62C 1.382(10) . ?
C61C H61C 0.9500 . ?
C62C C63C 1.372(9) . ?
C62C H62C 0.9500 . ?
C63C C64C 1.382(7) . ?
C63C H63C 0.9500 . ?
C64C H64C 0.9500 . ?
C65C H65G 0.9800 . ?
C65C H65H 0.9800 . ?
C65C H65I 0.9800 . ?
C66C C73C 1.520(5) . ?
C66C C67C 1.529(5) . ?
C66C H66C 1.0000 . ?
C67C C72C 1.379(5) . ?
C67C C68C 1.383(6) . ?
C68C C69C 1.391(6) . ?
C68C H68C 0.9500 . ?
C69C C70C 1.374(7) . ?
C69C H69C 0.9500 . ?
C70C C71C 1.366(7) . ?
C70C H70C 0.9500 . ?
C71C C72C 1.396(6) . ?
C71C H71C 0.9500 . ?
C72C H72C 0.9500 . ?
C73C C74C 1.372(6) . ?
C73C C78C 1.389(6) . ?
C74C C75C 1.403(6) . ?
C74C H74C 0.9500 . ?
C75C C76C 1.379(8) . ?
C75C H75C 0.9500 . ?
C76C C77C 1.352(8) . ?
C76C H76C 0.9500 . ?
C77C C78C 1.386(6) . ?
C77C H77C 0.9500 . ?
C78C H78C 0.9500 . ?
C80C H80J 0.9800 . ?
C80C H80K 0.9800 . ?
C80C H80L 0.9800 . ?
C81C H81J 0.9800 . ?
C81C H81K 0.9800 . ?
C81C H81L 0.9800 . ?
C82C H82M 0.9800 . ?
C82C H82N 0.9800 . ?
C82C H82O 0.9800 . ?
C83C C84C 1.487(7) . ?
C83C H83G 0.9900 . ?
C83C H83H 0.9900 . ?
C84C H84G 0.9900 . ?
C84C H84H 0.9900 . ?
C85C H85J 0.9800 . ?
C85C H85K 0.9800 . ?
C85C H85L 0.9800 . ?
 loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2024-11-08T17:15:00+02:00
;
 Corrected measurement and computing information after consulting the original
 publication. In the original CIF file these values were incorrectly given as
 "\^a".
;
